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

C19H13N3O2S — CID 118373394

IUPAC6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1ccccn1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C19H13N3O2S/c23-18(22-17-7-3-4-10-20-17)12-8-9-16-14(11-12)21-19(24)13-5-1-2-6-15(13)25-16/h1-11H,(H,21,24)(H,20,22,23)
InChIKeyOIIXAKMEXZXRIZ-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.05
Rot. Bonds2

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

6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373394) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373394
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1ccccn1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C19H13N3O2S/c23-18(22-17-7-3-4-10-20-17)12-8-9-16-14(11-12)21-19(24)13-5-1-2-6-15(13)25-16/h1-11H,(H,21,24)(H,20,22,23)
InChIKeyOIIXAKMEXZXRIZ-UHFFFAOYSA-N
XLogP4.05
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260647
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260648
9-oxo-N-pyridin-2-ylfluorene-2-carboxamide
CID 16613081
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate
CID 126719731

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373394) is 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(Nc1ccccn1)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OIIXAKMEXZXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c23-18(22-17-7-3-4-10-20-17)12-8-9-16-14(11-12)21-19(24)13-5-1-2-6-15(13)25-16/h1-11H,(H,21,24)(H,20,22,23).
What are the key properties of 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).