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

C23H29NOS — CID 24793751

IUPAC(5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
SMILESCc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C23H29NOS/c1-18-8-11-21(12-9-18)26-22(20-6-4-3-5-7-20)15-17-24-16-14-19(2)10-13-23(24)25/h3-9,11-12,19,22H,10,13-17H2,1-2H3/t19-,22+/m1/s1
InChIKeyVROJWMAZCIQDLO-KNQAVFIVSA-N
MW367.56 g/mol
LogP5.87
Rot. Bonds6

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

(5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one (PubChem CID 24793751) has the molecular formula C23H29NOS and a molecular weight of 367.56 g/mol. Its IUPAC name is (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
PubChem CID24793751
Molecular FormulaC23H29NOS
Molecular Weight367.56 g/mol
Exact Mass367.20
IUPAC Name(5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
SMILESCc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1
InChIInChI=1S/C23H29NOS/c1-18-8-11-21(12-9-18)26-22(20-6-4-3-5-7-20)15-17-24-16-14-19(2)10-13-23(24)25/h3-9,11-12,19,22H,10,13-17H2,1-2H3/t19-,22+/m1/s1
InChIKeyVROJWMAZCIQDLO-KNQAVFIVSA-N
XLogP5.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one (CID 24793751) is (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one is Cc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1.
What is the InChIKey of (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
The InChIKey is VROJWMAZCIQDLO-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H29NOS/c1-18-8-11-21(12-9-18)26-22(20-6-4-3-5-7-20)15-17-24-16-14-19(2)10-13-23(24)25/h3-9,11-12,19,22H,10,13-17H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one?
(5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one has a molecular weight of 367.56 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one is sourced from PubChem (CID 24793751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).