(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide

C12H14N2O2S — CID 100816227

IUPAC(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@H](C(=O)Nc2ccccc2)N1
InChIInChI=1S/C12H14N2O2S/c15-11-6-7-17-8-10(14-11)12(16)13-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
InChIKeyHFHKNYWKHLNYKA-SNVBAGLBSA-N
MW250.32 g/mol
LogP1.25
Rot. Bonds2

About (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide

(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide (PubChem CID 100816227) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
PubChem CID100816227
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@H](C(=O)Nc2ccccc2)N1
InChIInChI=1S/C12H14N2O2S/c15-11-6-7-17-8-10(14-11)12(16)13-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
InChIKeyHFHKNYWKHLNYKA-SNVBAGLBSA-N
XLogP1.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391
N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798034
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798048
(3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986503
(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 100816422
(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986397
5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide
CID 71798018
N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695567
6-oxo-N-phenyldiazinane-3-carboxamide
CID 78211041
N-(4-phenylphenyl)thiomorpholine-3-carboxamide
CID 82896691
(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986429
(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 100825016

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide (CID 100816227) is (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@H](C(=O)Nc2ccccc2)N1.
What is the InChIKey of (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide?
The InChIKey is HFHKNYWKHLNYKA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-11-6-7-17-8-10(14-11)12(16)13-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1.
What are the key properties of (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide?
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide has a molecular weight of 250.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 100816227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).