SDF/Mol File of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide (C22H27N3O2S)
Identification of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide Chemical Compound
Chemical Formula | C22H27N3O2S |
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Molecular Weight | 397.53368 g/mol |
IUPAC Name | (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide |
SMILES String | O=C(NC1CCCCC1)C2CCCN2C(=O)Cc3csc(n3)c4ccccc4 |
InChI | InChI=1S/C22H27N3O2S/c26-20(14-18-15-28-22(24-18)16-8-3-1-4-9-16)25-13-7-12-19(25)21(27)23-17-10-5-2-6-11-17/h1,3-4,8-9,15,17,19H,2,5-7,10-14H2,(H,23,27)/t19-/m0/s1 |
InChIKey | PLDDHOHOMKUVPV-IBGZPJMESA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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Additional Information for Identifying (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide Molecule
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Chemical structure of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide is available in chemical structure page of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
The molecular weight of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide is available in molecular weight page of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
The chemical formula of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide is given in chemical formula page of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide is:
InChI=1S/C22H27N3O2S/c26-20(14-18-15-28-22(24-18)16-8-3-1-4-9-16)25-13-7-12-19(25)21(27)23-17-10-5-2-6-11-17/h1,3-4,8-9,15,17,19H,2,5-7,10-14H2,(H,23,27)/t19-/m0/s1
It can provide a standard way to encode the molecular information of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide is:
InChIKey=PLDDHOHOMKUVPV-IBGZPJMESA-N
The InChIKey may allow easier web searches for (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide, but it needs to be linked to the full InChI to get back to the original structure of the (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
The (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide including the registry numbers are listed below, if available:
None available.
(2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide Identification Summary Frequently Asked Questions (FAQs)
What’s the (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide formula? |
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C22H27N3O2S |
How many atoms and what elements are included in the (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide molecule? |
55 atom(s) - 27 Hydrogen atom(s), 22 Carbon atom(s), 3 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are in the (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide structure? |
58 bond(s) - 31 non-H bond(s), 13 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 11 aromatic bond(s), 2 five-membered ring(s), 2 six-membered ring(s), 1 secondary amide(s) (aliphatic), 1 tertiary amide(s) (aliphatic), 1 Pyrrolidine(s), and 1 Thiazole(s) |
What’s the (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide’s molar mass? |
397.53368 g/mol |
What’s the SMILES structure of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide? |
O=C(NC1CCCCC1)C2CCCN2C(=O)Cc3csc(n3)c4ccccc4 |
What’s the InChI code of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide? |
InChI=1S/C22H27N3O2S/c26-20(14-18-15-28-22(24-18)16-8-3-1-4-9-16)25-13-7-12-19(25)21(27)23-17-10-5-2-6-11-17/h1,3-4,8-9,15,17,19H,2,5-7,10-14H2,(H,23,27)/t19-/m0/s1 |
What’s the InChIKey format of (2S)-N-cyclohexyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide? |
PLDDHOHOMKUVPV-IBGZPJMESA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).