(3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one

C23H22ClN3O5S — CID 41146670

IUPAC(3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
SMILESCOc1ccc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1OC
InChIInChI=1S/C23H22ClN3O5S/c1-30-17-11-8-15(13-18(17)31-2)20-25-26-23(32-20)33-19-5-3-4-12-27(22(19)29)21(28)14-6-9-16(24)10-7-14/h6-11,13,19H,3-5,12H2,1-2H3/t19-/m1/s1
InChIKeyKIQPLVQNDCGYGG-LJQANCHMSA-N
MW487.97 g/mol
LogP4.72
Rot. Bonds6

About (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one

(3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one (PubChem CID 41146670) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
PubChem CID41146670
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC Name(3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
SMILESCOc1ccc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1OC
InChIInChI=1S/C23H22ClN3O5S/c1-30-17-11-8-15(13-18(17)31-2)20-25-26-23(32-20)33-19-5-3-4-12-27(22(19)29)21(28)14-6-9-16(24)10-7-14/h6-11,13,19H,3-5,12H2,1-2H3/t19-/m1/s1
InChIKeyKIQPLVQNDCGYGG-LJQANCHMSA-N
XLogP4.72
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobenzoyl)-3-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 24650046
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 2415533
1-(4-chlorobenzoyl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylazepan-2-one
CID 16536101
(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 135928312
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-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
1-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 5187410
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7907124
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1139685

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one (CID 41146670) is (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one is COc1ccc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)o2)cc1OC.
What is the InChIKey of (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
The InChIKey is KIQPLVQNDCGYGG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-30-17-11-8-15(13-18(17)31-2)20-25-26-23(32-20)33-19-5-3-4-12-27(22(19)29)21(28)14-6-9-16(24)10-7-14/h6-11,13,19H,3-5,12H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one?
(3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one has a molecular weight of 487.97 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorobenzoyl)-3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 41146670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).