SDF/Mol File of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide (C19H25N3O2)
Identification of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide Chemical Compound
Chemical Formula | C19H25N3O2 |
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Molecular Weight | 327.4207 g/mol |
IUPAC Name | (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide |
SMILES String | CCC(=CC(=O)NC(CC(C)C)c1nnc(C)o1)c2ccccc2 |
InChI | InChI=1S/C19H25N3O2/c1-5-15(16-9-7-6-8-10-16)12-18(23)20-17(11-13(2)3)19-22-21-14(4)24-19/h6-10,12-13,17H,5,11H2,1-4H3,(H,20,23)/b15-12+ |
InChIKey | MGGUEMITBKTUEH-NTCAYCPXSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide 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 (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide Molecule
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Chemical structure of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide is available in chemical structure page of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide, 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 (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide
The molecular weight of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide is available in molecular weight page of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide, 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 (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide
The chemical formula of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide is given in chemical formula page of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide, 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 (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide is:
InChI=1S/C19H25N3O2/c1-5-15(16-9-7-6-8-10-16)12-18(23)20-17(11-13(2)3)19-22-21-14(4)24-19/h6-10,12-13,17H,5,11H2,1-4H3,(H,20,23)/b15-12+
It can provide a standard way to encode the molecular information of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide 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 (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide is:
InChIKey=MGGUEMITBKTUEH-NTCAYCPXSA-N
The InChIKey may allow easier web searches for (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide, but it needs to be linked to the full InChI to get back to the original structure of the (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide
The (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide including the registry numbers are listed below, if available:
None available.
(2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide Identification Summary Frequently Asked Questions (FAQs)
What’s the (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide formula? |
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C19H25N3O2 |
How many atoms and what elements are included in the (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide molecule? |
49 atom(s) - 25 Hydrogen atom(s), 19 Carbon atom(s), 3 Nitrogen atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide structure? |
50 bond(s) - 25 non-H bond(s), 13 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), and 1 secondary amide(s) (aliphatic) |
What’s the (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide’s molar mass? |
327.4207 g/mol |
What’s the SMILES structure of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide? |
CCC(=CC(=O)NC(CC(C)C)c1nnc(C)o1)c2ccccc2 |
What’s the InChI code of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide? |
InChI=1S/C19H25N3O2/c1-5-15(16-9-7-6-8-10-16)12-18(23)20-17(11-13(2)3)19-22-21-14(4)24-19/h6-10,12-13,17H,5,11H2,1-4H3,(H,20,23)/b15-12+ |
What’s the InChIKey format of (2E)-N-[3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)butyl]-3-phenylpent-2-enamide? |
MGGUEMITBKTUEH-NTCAYCPXSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).