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

C13H15N3O3S — CID 95986391

IUPAC(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESNC(=O)c1ccc(NC(=O)[C@H]2CSCCC(=O)N2)cc1
InChIInChI=1S/C13H15N3O3S/c14-12(18)8-1-3-9(4-2-8)15-13(19)10-7-20-6-5-11(17)16-10/h1-4,10H,5-7H2,(H2,14,18)(H,15,19)(H,16,17)/t10-/m1/s1
InChIKeyDFDGTFNFGRQEDV-SNVBAGLBSA-N
MW293.35 g/mol
LogP0.35
Rot. Bonds3

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

(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986391) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986391
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESNC(=O)c1ccc(NC(=O)[C@H]2CSCCC(=O)N2)cc1
InChIInChI=1S/C13H15N3O3S/c14-12(18)8-1-3-9(4-2-8)15-13(19)10-7-20-6-5-11(17)16-10/h1-4,10H,5-7H2,(H2,14,18)(H,15,19)(H,16,17)/t10-/m1/s1
InChIKeyDFDGTFNFGRQEDV-SNVBAGLBSA-N
XLogP0.35
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(4-carbamoylphenyl)-5-oxo-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

N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695567
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 100816422
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798048
N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798034
(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986397
N-[4-(carbamoylamino)phenyl]thiomorpholine-3-carboxamide
CID 82909460
(3R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986503
(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 100825016
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide
CID 110695578
(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986429

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986391) is (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is NC(=O)c1ccc(NC(=O)[C@H]2CSCCC(=O)N2)cc1.
What is the InChIKey of (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is DFDGTFNFGRQEDV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-12(18)8-1-3-9(4-2-8)15-13(19)10-7-20-6-5-11(17)16-10/h1-4,10H,5-7H2,(H2,14,18)(H,15,19)(H,16,17)/t10-/m1/s1.
What are the key properties of (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 293.35 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).