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

C23H23ClN4O2S — CID 41217398

IUPAC(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCc1ccc(-n2c(C)nnc2S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H23ClN4O2S/c1-15-6-12-19(13-7-15)28-16(2)25-26-23(28)31-20-5-3-4-14-27(22(20)30)21(29)17-8-10-18(24)11-9-17/h6-13,20H,3-5,14H2,1-2H3/t20-/m1/s1
InChIKeySALKNENEAWXIGC-HXUWFJFHSA-N
MW454.98 g/mol
LogP4.85
Rot. Bonds4

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

(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 41217398) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
PubChem CID41217398
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCc1ccc(-n2c(C)nnc2S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H23ClN4O2S/c1-15-6-12-19(13-7-15)28-16(2)25-26-23(28)31-20-5-3-4-14-27(22(20)30)21(29)17-8-10-18(24)11-9-17/h6-13,20H,3-5,14H2,1-2H3/t20-/m1/s1
InChIKeySALKNENEAWXIGC-HXUWFJFHSA-N
XLogP4.85
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16513847
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 16536101
5-acetyl-2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 24597690
2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3575184
(3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41189660
(3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 41146670

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 41217398) is (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is Cc1ccc(-n2c(C)nnc2S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The InChIKey is SALKNENEAWXIGC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-15-6-12-19(13-7-15)28-16(2)25-26-23(28)31-20-5-3-4-14-27(22(20)30)21(29)17-8-10-18(24)11-9-17/h6-13,20H,3-5,14H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 454.98 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 41217398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).