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

C23H30N2OS — CID 24767166

IUPAC1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C23H30N2OS/c1-19(2)22(18-27-21-11-7-4-8-12-21)25-16-15-24(14-13-23(25)26)17-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/t22-/m1/s1
InChIKeyISQPGZBBUHCHRU-JOCHJYFZSA-N
MW382.57 g/mol
LogP4.54
Rot. Bonds7

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

1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one (PubChem CID 24767166) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
PubChem CID24767166
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C23H30N2OS/c1-19(2)22(18-27-21-11-7-4-8-12-21)25-16-15-24(14-13-23(25)26)17-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/t22-/m1/s1
InChIKeyISQPGZBBUHCHRU-JOCHJYFZSA-N
XLogP4.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.54
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)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one (CID 24767166) is 1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one is CC(C)[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one?
The InChIKey is ISQPGZBBUHCHRU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-19(2)22(18-27-21-11-7-4-8-12-21)25-16-15-24(14-13-23(25)26)17-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one?
1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one has a molecular weight of 382.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24767166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).