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

C23H29NOS — CID 24789375

IUPAC(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
SMILESCc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1
InChIInChI=1S/C23H29NOS/c1-18-8-11-22(12-9-18)26-17-21(16-20-6-4-3-5-7-20)24-15-14-19(2)10-13-23(24)25/h3-9,11-12,19,21H,10,13-17H2,1-2H3/t19-,21?/m0/s1
InChIKeyMLURRNSCNXOXAM-ZQRQZVKFSA-N
MW367.56 g/mol
LogP5.35
Rot. Bonds6

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

(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one (PubChem CID 24789375) has the molecular formula C23H29NOS and a molecular weight of 367.56 g/mol. Its IUPAC name is (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
PubChem CID24789375
Molecular FormulaC23H29NOS
Molecular Weight367.56 g/mol
Exact Mass367.20
IUPAC Name(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
SMILESCc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1
InChIInChI=1S/C23H29NOS/c1-18-8-11-22(12-9-18)26-17-21(16-20-6-4-3-5-7-20)24-15-14-19(2)10-13-23(24)25/h3-9,11-12,19,21H,10,13-17H2,1-2H3/t19-,21?/m0/s1
InChIKeyMLURRNSCNXOXAM-ZQRQZVKFSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one?
The IUPAC name of (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one (CID 24789375) is (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one.
What is the SMILES notation for (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one?
The canonical SMILES for (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one is Cc1ccc(SCC(Cc2ccccc2)N2CC[C@@H](C)CCC2=O)cc1.
What is the InChIKey of (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one?
The InChIKey is MLURRNSCNXOXAM-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H29NOS/c1-18-8-11-22(12-9-18)26-17-21(16-20-6-4-3-5-7-20)24-15-14-19(2)10-13-23(24)25/h3-9,11-12,19,21H,10,13-17H2,1-2H3/t19-,21?/m0/s1.
What are the key properties of (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one?
(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one has a molecular weight of 367.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one is sourced from PubChem (CID 24789375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).