(5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one

C22H27NOS — CID 24793763

IUPAC(5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one
SMILESC[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C22H27NOS/c1-18-12-13-22(24)23(15-14-18)20(16-19-8-4-2-5-9-19)17-25-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3/t18-,20-/m0/s1
InChIKeyYSUQNWSQXCCJFU-ICSRJNTNSA-N
MW353.53 g/mol
LogP5.04
Rot. Bonds6

About (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one

(5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one (PubChem CID 24793763) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one
PubChem CID24793763
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name(5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one
SMILESC[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C22H27NOS/c1-18-12-13-22(24)23(15-14-18)20(16-19-8-4-2-5-9-19)17-25-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3/t18-,20-/m0/s1
InChIKeyYSUQNWSQXCCJFU-ICSRJNTNSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-phenylethyl)-2-(phenylthio)propanamide
CID 2889783
N-butyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2886275
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
3-phenyl-N-[2-(phenylthio)ethyl]propanamide
CID 2205200
N-ethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 4246167
N-butan-2-yl-2-phenyl-2-phenylsulfanylacetamide
CID 4518969
1-methyl-4-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 16060966
4-[(2S)-4-methyl-1-(4-methylphenyl)sulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 16060985
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16746457
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 16746489
1-methyl-4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1,4-diazepan-5-one
CID 16746507

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one?
The IUPAC name of (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one (CID 24793763) is (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one.
What is the SMILES notation for (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one?
The canonical SMILES for (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one is C[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one?
The InChIKey is YSUQNWSQXCCJFU-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H27NOS/c1-18-12-13-22(24)23(15-14-18)20(16-19-8-4-2-5-9-19)17-25-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3/t18-,20-/m0/s1.
What are the key properties of (5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one?
(5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one has a molecular weight of 353.53 g/mol, XLogP of 5.04, 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-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one is sourced from PubChem (CID 24793763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).