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

C24H32N2OS — CID 24761313

IUPAC1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C24H32N2OS/c1-20(2)18-25-14-13-24(27)26(16-15-25)22(17-21-9-5-3-6-10-21)19-28-23-11-7-4-8-12-23/h3-12,20,22H,13-19H2,1-2H3/t22-/m0/s1
InChIKeyMTNRBRIQCMXIAN-QFIPXVFZSA-N
MW396.60 g/mol
LogP4.58
Rot. Bonds8

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

1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one (PubChem CID 24761313) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one
PubChem CID24761313
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C24H32N2OS/c1-20(2)18-25-14-13-24(27)26(16-15-25)22(17-21-9-5-3-6-10-21)19-28-23-11-7-4-8-12-23/h3-12,20,22H,13-19H2,1-2H3/t22-/m0/s1
InChIKeyMTNRBRIQCMXIAN-QFIPXVFZSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one (CID 24761313) is 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one is CC(C)CN1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is MTNRBRIQCMXIAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-20(2)18-25-14-13-24(27)26(16-15-25)22(17-21-9-5-3-6-10-21)19-28-23-11-7-4-8-12-23/h3-12,20,22H,13-19H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one?
1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 396.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).