4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one

C24H32N2OS — CID 16746457

IUPAC4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCc1ccc(SC[C@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1
InChIInChI=1S/C24H32N2OS/c1-19(2)17-25-14-13-24(27)26(16-15-25)23(21-7-5-4-6-8-21)18-28-22-11-9-20(3)10-12-22/h4-12,19,23H,13-18H2,1-3H3/t23-/m1/s1
InChIKeyXYEVPWVPFJXMNZ-HSZRJFAPSA-N
MW396.60 g/mol
LogP5.02
Rot. Bonds7

About 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one

4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 16746457) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID16746457
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCc1ccc(SC[C@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1
InChIInChI=1S/C24H32N2OS/c1-19(2)17-25-14-13-24(27)26(16-15-25)23(21-7-5-4-6-8-21)18-28-22-11-9-20(3)10-12-22/h4-12,19,23H,13-18H2,1-3H3/t23-/m1/s1
InChIKeyXYEVPWVPFJXMNZ-HSZRJFAPSA-N
XLogP5.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one (CID 16746457) is 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one is Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1.
What is the InChIKey of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is XYEVPWVPFJXMNZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-19(2)17-25-14-13-24(27)26(16-15-25)23(21-7-5-4-6-8-21)18-28-22-11-9-20(3)10-12-22/h4-12,19,23H,13-18H2,1-3H3/t23-/m1/s1.
What are the key properties of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 396.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 16746457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).