(5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one

C23H29NO2S — CID 42628516

IUPAC(5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
SMILESCOc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C23H29NO2S/c1-18-8-13-23(25)24(16-14-18)17-15-22(19-6-4-3-5-7-19)27-21-11-9-20(26-2)10-12-21/h3-7,9-12,18,22H,8,13-17H2,1-2H3/t18-,22+/m1/s1
InChIKeyBGWZLKCQMHOANC-GCJKJVERSA-N
MW383.56 g/mol
LogP5.57
Rot. Bonds7

About (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one

(5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one (PubChem CID 42628516) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name(5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
PubChem CID42628516
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name(5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
SMILESCOc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C23H29NO2S/c1-18-8-13-23(25)24(16-14-18)17-15-22(19-6-4-3-5-7-19)27-21-11-9-20(26-2)10-12-21/h3-7,9-12,18,22H,8,13-17H2,1-2H3/t18-,22+/m1/s1
InChIKeyBGWZLKCQMHOANC-GCJKJVERSA-N
XLogP5.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-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

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one?
The IUPAC name of (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one (CID 42628516) is (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one.
What is the SMILES notation for (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one?
The canonical SMILES for (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one is COc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1.
What is the InChIKey of (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one?
The InChIKey is BGWZLKCQMHOANC-GCJKJVERSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-18-8-13-23(25)24(16-14-18)17-15-22(19-6-4-3-5-7-19)27-21-11-9-20(26-2)10-12-21/h3-7,9-12,18,22H,8,13-17H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one?
(5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one has a molecular weight of 383.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one is sourced from PubChem (CID 42628516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).