4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C20H21N3O2S — CID 30583427

IUPAC4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3ccccc3N3CCCC3)cc2N1
InChIInChI=1S/C20H21N3O2S/c24-19-9-12-26-18-8-7-14(13-16(18)21-19)20(25)22-15-5-1-2-6-17(15)23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12H2,(H,21,24)(H,22,25)
InChIKeyXNVBBMSSWVODEQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.97
Rot. Bonds3

About 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 30583427) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID30583427
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3ccccc3N3CCCC3)cc2N1
InChIInChI=1S/C20H21N3O2S/c24-19-9-12-26-18-8-7-14(13-16(18)21-19)20(25)22-15-5-1-2-6-17(15)23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12H2,(H,21,24)(H,22,25)
InChIKeyXNVBBMSSWVODEQ-UHFFFAOYSA-N
XLogP3.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17482927
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 94622938
N-(2-morpholin-4-ylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784537
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56509196
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17313981
N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30683339
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 47043399
3,4-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 960458
3-iodo-N-(2-piperidin-1-ylphenyl)benzamide
CID 4501683
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 30583427) is 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)Nc3ccccc3N3CCCC3)cc2N1.
What is the InChIKey of 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is XNVBBMSSWVODEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19-9-12-26-18-8-7-14(13-16(18)21-19)20(25)22-15-5-1-2-6-17(15)23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12H2,(H,21,24)(H,22,25).
What are the key properties of 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 30583427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).