(5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one

C22H27NOS — CID 24789471

IUPAC(5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESC[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27NOS/c1-18-12-13-22(24)23(16-14-18)17-15-21(19-8-4-2-5-9-19)25-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3/t18-,21+/m1/s1
InChIKeyRKIZIQJHAAXSDO-NQIIRXRSSA-N
MW353.53 g/mol
LogP5.56
Rot. Bonds6

About (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one

(5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one (PubChem CID 24789471) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
PubChem CID24789471
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name(5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESC[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27NOS/c1-18-12-13-22(24)23(16-14-18)17-15-21(19-8-4-2-5-9-19)25-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3/t18-,21+/m1/s1
InChIKeyRKIZIQJHAAXSDO-NQIIRXRSSA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-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)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one (CID 24789471) is (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one is C[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
The InChIKey is RKIZIQJHAAXSDO-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H27NOS/c1-18-12-13-22(24)23(16-14-18)17-15-21(19-8-4-2-5-9-19)25-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3/t18-,21+/m1/s1.
What are the key properties of (5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one?
(5R)-5-methyl-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one has a molecular weight of 353.53 g/mol, XLogP of 5.56, 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-phenyl-3-phenylsulfanylpropyl]azepan-2-one is sourced from PubChem (CID 24789471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).