(3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C13H15FN2O2S — CID 95986410

IUPAC(3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CSCCC(=O)N2)cc1F
InChIInChI=1S/C13H15FN2O2S/c1-8-2-3-9(6-10(8)14)15-13(18)11-7-19-5-4-12(17)16-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeySUYVSNFSGJFTBO-NSHDSACASA-N
MW282.34 g/mol
LogP1.69
Rot. Bonds2

About (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986410) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986410
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name(3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CSCCC(=O)N2)cc1F
InChIInChI=1S/C13H15FN2O2S/c1-8-2-3-9(6-10(8)14)15-13(18)11-7-19-5-4-12(17)16-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeySUYVSNFSGJFTBO-NSHDSACASA-N
XLogP1.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-N-(3-fluoro-4-methylphenyl)-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

2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2539057
(4R)-2-(4-acetamidophenyl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 23627598
(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 23656383
(4R)-2-(4-acetamidophenyl)-N-pentadecyl-1,3-thiazolidine-4-carboxamide
CID 44433144
(4R)-2-(4-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433145
(4R)-2-(4-acetamidophenyl)-N-[(Z)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide
CID 44433147
(4R)-2-(4-aminophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433152
N-Cyclohexyl-2-{cyclopentyl-[2-(p-tolylcarbamoyl-methanesulfinyl)-acetyl]-amino}-propionamide
CID 646813
N-Cyclopentyl-2-{phenyl-[2-(p-tolylcarbamoyl-methanesulfinyl)-acetyl]-amino}-propionamide
CID 651582
N-(2-benzylsulfanylethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2223138
2-[(2,4-Dioxo-thiazolidin-5-yl)-p-tolyl-amino]-acetamide
CID 2998472
2-(N-Tert-butyl-2-{[(4-methylphenyl)carbamoyl]methanesulfinyl}acetamido)-N-cyclohexylpropanamide
CID 3190512

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986410) is (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2CSCCC(=O)N2)cc1F.
What is the InChIKey of (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is SUYVSNFSGJFTBO-NSHDSACASA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-8-2-3-9(6-10(8)14)15-13(18)11-7-19-5-4-12(17)16-11/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-fluoro-4-methylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).