(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

C16H17ClN4O2S — CID 32892267

IUPAC(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCc1nc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)n[nH]1
InChIInChI=1S/C16H17ClN4O2S/c1-10-18-16(20-19-10)24-13-4-2-3-9-21(15(13)23)14(22)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9H2,1H3,(H,18,19,20)/t13-/m1/s1
InChIKeyCJAWRMOIUUSSAR-CYBMUJFWSA-N
MW364.86 g/mol
LogP3.08
Rot. Bonds3

About (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 32892267) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID32892267
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESCc1nc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)n[nH]1
InChIInChI=1S/C16H17ClN4O2S/c1-10-18-16(20-19-10)24-13-4-2-3-9-21(15(13)23)14(22)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9H2,1H3,(H,18,19,20)/t13-/m1/s1
InChIKeyCJAWRMOIUUSSAR-CYBMUJFWSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one with MolForge

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Related Compounds

1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24607862
3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
CID 24599748
5-acetyl-2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 24597690
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one
CID 41471035
(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16513847
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 32892267) is (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is Cc1nc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)n[nH]1.
What is the InChIKey of (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is CJAWRMOIUUSSAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c1-10-18-16(20-19-10)24-13-4-2-3-9-21(15(13)23)14(22)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9H2,1H3,(H,18,19,20)/t13-/m1/s1.
What are the key properties of (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 364.86 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 32892267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).