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

C23H29BrN2OS — CID 16746459

IUPAC4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIInChI=1S/C23H29BrN2OS/c1-18(2)16-25-13-12-23(27)26(15-14-25)22(19-6-4-3-5-7-19)17-28-21-10-8-20(24)9-11-21/h3-11,18,22H,12-17H2,1-2H3/t22-/m1/s1
InChIKeyIEABHKNILNTSFJ-JOCHJYFZSA-N
MW461.47 g/mol
LogP5.47
Rot. Bonds7

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

4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 16746459) has the molecular formula C23H29BrN2OS and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID16746459
Molecular FormulaC23H29BrN2OS
Molecular Weight461.47 g/mol
Exact Mass460.12
IUPAC Name4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIInChI=1S/C23H29BrN2OS/c1-18(2)16-25-13-12-23(27)26(15-14-25)22(19-6-4-3-5-7-19)17-28-21-10-8-20(24)9-11-21/h3-11,18,22H,12-17H2,1-2H3/t22-/m1/s1
InChIKeyIEABHKNILNTSFJ-JOCHJYFZSA-N
XLogP5.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-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 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one (CID 16746459) is 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1.
What is the InChIKey of 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is IEABHKNILNTSFJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29BrN2OS/c1-18(2)16-25-13-12-23(27)26(15-14-25)22(19-6-4-3-5-7-19)17-28-21-10-8-20(24)9-11-21/h3-11,18,22H,12-17H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 461.47 g/mol, XLogP of 5.47, 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-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 16746459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).