1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one

C24H32N2OS — CID 24766931

IUPAC1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C24H32N2OS/c1-20(2)17-22(19-28-23-11-7-4-8-12-23)26-16-15-25(14-13-24(26)27)18-21-9-5-3-6-10-21/h3-12,20,22H,13-19H2,1-2H3/t22-/m0/s1
InChIKeyYBPDCKUJQQHMQQ-QFIPXVFZSA-N
MW396.60 g/mol
LogP4.93
Rot. Bonds8

About 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one

1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one (PubChem CID 24766931) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
PubChem CID24766931
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C24H32N2OS/c1-20(2)17-22(19-28-23-11-7-4-8-12-23)26-16-15-25(14-13-24(26)27)18-21-9-5-3-6-10-21/h3-12,20,22H,13-19H2,1-2H3/t22-/m0/s1
InChIKeyYBPDCKUJQQHMQQ-QFIPXVFZSA-N
XLogP4.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one (CID 24766931) is 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one is CC(C)C[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one?
The InChIKey is YBPDCKUJQQHMQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-20(2)17-22(19-28-23-11-7-4-8-12-23)26-16-15-25(14-13-24(26)27)18-21-9-5-3-6-10-21/h3-12,20,22H,13-19H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one?
1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one has a molecular weight of 396.60 g/mol, XLogP of 4.93, 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)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24766931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).