SDF/Mol File of BUTAPERAZINE (C24H31N3OS)
Identification of BUTAPERAZINE Chemical Compound
Chemical Formula | C24H31N3OS |
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Molecular Weight | 409.58744 g/mol |
IUPAC Name | 1-{10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-one |
SMILES String | CCCC(=O)c4ccc3Sc1ccccc1N(CCCN2CCN(C)CC2)c3c4 |
InChI | InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3 |
InChIKey | DVLBYTMYSMAKHP-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of BUTAPERAZINE 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 BUTAPERAZINE 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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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying BUTAPERAZINE Molecule
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Chemical structure of BUTAPERAZINE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of BUTAPERAZINE is available in chemical structure page of BUTAPERAZINE, 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 BUTAPERAZINE
The molecular weight of BUTAPERAZINE is available in molecular weight page of BUTAPERAZINE, 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 BUTAPERAZINE
The chemical formula of BUTAPERAZINE is given in chemical formula page of BUTAPERAZINE, 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 BUTAPERAZINE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of BUTAPERAZINE is:
InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
It can provide a standard way to encode the molecular information of BUTAPERAZINE 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 BUTAPERAZINE is:
InChIKey=DVLBYTMYSMAKHP-UHFFFAOYSA-N
The InChIKey may allow easier web searches for BUTAPERAZINE, but it needs to be linked to the full InChI to get back to the original structure of the BUTAPERAZINE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of BUTAPERAZINE
The BUTAPERAZINE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of BUTAPERAZINE including the registry numbers are listed below, if available:
- 1-(10-[3-(4-Methyl-1-piperazinyl)propyl]-10H-phenothiazin-2-yl)-1-butanone #
- 1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
- 3-n-Butyryl-10-(3'-N-methyl-piperazino-N'-propyl)phenothiazine
- D02642
- TXP4T9106S
- BAYER-1362
- Butaperazine (USAN)
- 1-(10-[3-(4-Methyl-1-piperazinyl)propyl]phenothiazin-2-yl)-1-butanone
- 1-{10-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazin-2-yl}-1-butanone
- 2-Butyryl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine
- Butaperazinum
- Butaperazina
- 1-Butanone, 1-[10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazin-2-yl]-
- 1-Butanone, 1-(10-(3-(4-methyl-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-
- 1-(10-(3-(4-Methyl-1-piperazinyl)-propyl)-10H-phenothiazin-2-yl)-1-butanone
- 1- 10-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazin-2-yl -1-butanone
- N-(gamma-(4'-Methyl-1'-piperazinyl)propyl)-3-butyrylphenothiazine
- 3-n-Butyryl-10-(3'-N-methyl-piperazino-N'-propyl)phenothiazin
- 2-Butyryl-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine
- C24H31N3OS
- 1-Butanone, 1-(10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazin-2-yl)-
- 1-(10-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazin-2-yl)-1-butanone
- AHR-3000
- 653-03-2
- Butaperazina [INN-Spanish]
- Butaperazinum [INN-Latin]
- Butaperazine [USAN:INN]
- AHR-712
- AHR 712
- Tyrylen
- Perazine, (1-oxobutyl)-
- Perazine, butyryl-
- Bayer 1362
- Butyrylyperazine
- Riker 595
- Repoise
- Emerex
- Randolectil
- Megalectil
- Butyrylperazine
- BUTAPERAZINE
BUTAPERAZINE Identification Summary Frequently Asked Questions (FAQs)
What’s the BUTAPERAZINE formula? |
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C24H31N3OS |
How many atoms and what elements are included in the BUTAPERAZINE molecule? |
60 atom(s) - 31 Hydrogen atom(s), 24 Carbon atom(s), 3 Nitrogen atom(s), 1 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are in the BUTAPERAZINE structure? |
63 bond(s) - 32 non-H bond(s), 13 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 4 six-membered ring(s), 2 ten-membered ring(s), 1 ketone(s) (aromatic), 2 tertiary amine(s) (aliphatic), 1 tertiary amine(s) (aromatic), and 1 sulfide(s) |
What’s the BUTAPERAZINE’s molar mass? |
409.58744 g/mol |
What’s the SMILES structure of BUTAPERAZINE? |
CCCC(=O)c4ccc3Sc1ccccc1N(CCCN2CCN(C)CC2)c3c4 |
What’s the InChI code of BUTAPERAZINE? |
InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3 |
What’s the InChIKey format of BUTAPERAZINE? |
DVLBYTMYSMAKHP-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).