1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one

C27H30N2OS — CID 24767169

IUPAC1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H30N2OS/c30-27-16-17-28(21-24-12-6-2-7-13-24)18-19-29(27)25(20-23-10-4-1-5-11-23)22-31-26-14-8-3-9-15-26/h1-15,25H,16-22H2/t25-/m0/s1
InChIKeyOXVIPFYPSAGJTP-VWLOTQADSA-N
MW430.62 g/mol
LogP5.12
Rot. Bonds8

About 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one

1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one (PubChem CID 24767169) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one
PubChem CID24767169
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC Name1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H30N2OS/c30-27-16-17-28(21-24-12-6-2-7-13-24)18-19-29(27)25(20-23-10-4-1-5-11-23)22-31-26-14-8-3-9-15-26/h1-15,25H,16-22H2/t25-/m0/s1
InChIKeyOXVIPFYPSAGJTP-VWLOTQADSA-N
XLogP5.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-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 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one (CID 24767169) is 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is OXVIPFYPSAGJTP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N2OS/c30-27-16-17-28(21-24-12-6-2-7-13-24)18-19-29(27)25(20-23-10-4-1-5-11-23)22-31-26-14-8-3-9-15-26/h1-15,25H,16-22H2/t25-/m0/s1.
What are the key properties of 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one?
1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 430.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24767169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).