6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C17H16N2O2S — CID 4289211

IUPAC6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C17H16N2O2S/c1-10(2)18-16(20)11-7-8-15-13(9-11)19-17(21)12-5-3-4-6-14(12)22-15/h3-10H,1-2H3,(H,18,20)(H,19,21)
InChIKeyVCCMCIKFKJMPDN-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.54
Rot. Bonds2

About 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4289211) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4289211
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C17H16N2O2S/c1-10(2)18-16(20)11-7-8-15-13(9-11)19-17(21)12-5-3-4-6-14(12)22-15/h3-10H,1-2H3,(H,18,20)(H,19,21)
InChIKeyVCCMCIKFKJMPDN-UHFFFAOYSA-N
XLogP3.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373394
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373200
N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260648
N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260647
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013924

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 4289211) is 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)NC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VCCMCIKFKJMPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10(2)18-16(20)11-7-8-15-13(9-11)19-17(21)12-5-3-4-6-14(12)22-15/h3-10H,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4289211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).