(5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one

C22H27NO2S — CID 24816483

IUPAC(5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
SMILESCc1ccc(S[C@@H](CCN2CC[C@H](O)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO2S/c1-17-7-10-20(11-8-17)26-21(18-5-3-2-4-6-18)14-16-23-15-13-19(24)9-12-22(23)25/h2-8,10-11,19,21,24H,9,12-16H2,1H3/t19-,21+/m1/s1
InChIKeyOPIGOEJBYIJNAW-CTNGQTDRSA-N
MW369.53 g/mol
LogP4.59
Rot. Bonds6

About (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one

(5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one (PubChem CID 24816483) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
PubChem CID24816483
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name(5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
SMILESCc1ccc(S[C@@H](CCN2CC[C@H](O)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C22H27NO2S/c1-17-7-10-20(11-8-17)26-21(18-5-3-2-4-6-18)14-16-23-15-13-19(24)9-12-22(23)25/h2-8,10-11,19,21,24H,9,12-16H2,1H3/t19-,21+/m1/s1
InChIKeyOPIGOEJBYIJNAW-CTNGQTDRSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one (CID 24816483) is (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one is Cc1ccc(S[C@@H](CCN2CC[C@H](O)CCC2=O)c2ccccc2)cc1.
What is the InChIKey of (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The InChIKey is OPIGOEJBYIJNAW-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-17-7-10-20(11-8-17)26-21(18-5-3-2-4-6-18)14-16-23-15-13-19(24)9-12-22(23)25/h2-8,10-11,19,21,24H,9,12-16H2,1H3/t19-,21+/m1/s1.
What are the key properties of (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
(5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one has a molecular weight of 369.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one is sourced from PubChem (CID 24816483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).