(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one

C15H14ClN3O2S2 — CID 9267815

IUPAC(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nncs2)C1=O
InChIInChI=1S/C15H14ClN3O2S2/c16-11-6-4-10(5-7-11)13(20)19-8-2-1-3-12(14(19)21)23-15-18-17-9-22-15/h4-7,9,12H,1-3,8H2/t12-/m1/s1
InChIKeyJMLCYJRILZZSQZ-GFCCVEGCSA-N
MW367.88 g/mol
LogP3.51
Rot. Bonds3

About (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one

(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one (PubChem CID 9267815) has the molecular formula C15H14ClN3O2S2 and a molecular weight of 367.88 g/mol. Its IUPAC name is (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one.

Molecular Properties

Compound Name(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
PubChem CID9267815
Molecular FormulaC15H14ClN3O2S2
Molecular Weight367.88 g/mol
Exact Mass367.02
IUPAC Name(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nncs2)C1=O
InChIInChI=1S/C15H14ClN3O2S2/c16-11-6-4-10(5-7-11)13(20)19-8-2-1-3-12(14(19)21)23-15-18-17-9-22-15/h4-7,9,12H,1-3,8H2/t12-/m1/s1
InChIKeyJMLCYJRILZZSQZ-GFCCVEGCSA-N
XLogP3.51
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
CID 24599748
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
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
1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24607862
(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
(3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41189660
(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one
CID 41471035
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16513847
1-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
CID 127002454

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one?
The IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one (CID 9267815) is (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one.
What is the SMILES notation for (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one?
The canonical SMILES for (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one is O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nncs2)C1=O.
What is the InChIKey of (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one?
The InChIKey is JMLCYJRILZZSQZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14ClN3O2S2/c16-11-6-4-10(5-7-11)13(20)19-8-2-1-3-12(14(19)21)23-15-18-17-9-22-15/h4-7,9,12H,1-3,8H2/t12-/m1/s1.
What are the key properties of (3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one?
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one has a molecular weight of 367.88 g/mol, XLogP of 3.51, 3 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-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one is sourced from PubChem (CID 9267815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).