6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C26H18N2O2S — CID 118373200

IUPAC6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccccc2)c1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C26H18N2O2S/c29-25(27-20-10-6-9-18(15-20)17-7-2-1-3-8-17)19-13-14-24-22(16-19)28-26(30)21-11-4-5-12-23(21)31-24/h1-16H,(H,27,29)(H,28,30)
InChIKeyHNFJGFANIDMAJP-UHFFFAOYSA-N
MW422.51 g/mol
LogP6.32
Rot. Bonds3

About 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373200) has the molecular formula C26H18N2O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373200
Molecular FormulaC26H18N2O2S
Molecular Weight422.51 g/mol
Exact Mass422.11
IUPAC Name6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccccc2)c1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C26H18N2O2S/c29-25(27-20-10-6-9-18(15-20)17-7-2-1-3-8-17)19-13-14-24-22(16-19)28-26(30)21-11-4-5-12-23(21)31-24/h1-16H,(H,27,29)(H,28,30)
InChIKeyHNFJGFANIDMAJP-UHFFFAOYSA-N
XLogP6.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373394
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-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260648
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
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-(1,3-dioxoisoindol-5-yl)-4-phenylbenzamide
CID 2953655
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 22001655

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373200) is 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(Nc1cccc(-c2ccccc2)c1)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HNFJGFANIDMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2S/c29-25(27-20-10-6-9-18(15-20)17-7-2-1-3-8-17)19-13-14-24-22(16-19)28-26(30)21-11-4-5-12-23(21)31-24/h1-16H,(H,27,29)(H,28,30).
What are the key properties of 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).