N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

C13H16N2O2S2 — CID 71798034

IUPACN-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C13H16N2O2S2/c1-18-11-5-3-2-4-9(11)15-13(17)10-8-19-7-6-12(16)14-10/h2-5,10H,6-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyPSKRFHBQPDLYJL-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.97
Rot. Bonds3

About N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide

N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798034) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798034
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC NameN-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCSc1ccccc1NC(=O)C1CSCCC(=O)N1
InChIInChI=1S/C13H16N2O2S2/c1-18-11-5-3-2-4-9(11)15-13(17)10-8-19-7-6-12(16)14-10/h2-5,10H,6-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyPSKRFHBQPDLYJL-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
N-(2-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxamide
CID 43702716
(3S)-N-(2,5-difluorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986397
(3R)-N-(2,5-dimethoxyphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 100825016
(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391
N-(2-ethylsulfanylphenyl)thiomorpholine-3-carboxamide
CID 82909130
(3S)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986429
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 42909016
4-methoxy-N-(2-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 61214477
5-oxo-N-(pyridin-2-ylmethyl)-1,4-thiazepane-3-carboxamide
CID 71798018
N-(2-methylsulfanylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119263530

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798034) is N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is CSc1ccccc1NC(=O)C1CSCCC(=O)N1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is PSKRFHBQPDLYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-18-11-5-3-2-4-9(11)15-13(17)10-8-19-7-6-12(16)14-10/h2-5,10H,6-8H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 296.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).