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

C22H27BrN2OS — CID 16746458

IUPAC4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIInChI=1S/C22H27BrN2OS/c1-2-13-24-14-12-22(26)25(16-15-24)21(18-6-4-3-5-7-18)17-27-20-10-8-19(23)9-11-20/h3-11,21H,2,12-17H2,1H3/t21-/m1/s1
InChIKeyOZCKZSBDMAXLIS-OAQYLSRUSA-N
MW447.44 g/mol
LogP5.23
Rot. Bonds7

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

4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one (PubChem CID 16746458) has the molecular formula C22H27BrN2OS and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
PubChem CID16746458
Molecular FormulaC22H27BrN2OS
Molecular Weight447.44 g/mol
Exact Mass446.10
IUPAC Name4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIInChI=1S/C22H27BrN2OS/c1-2-13-24-14-12-22(26)25(16-15-24)21(18-6-4-3-5-7-18)17-27-20-10-8-19(23)9-11-20/h3-11,21H,2,12-17H2,1H3/t21-/m1/s1
InChIKeyOZCKZSBDMAXLIS-OAQYLSRUSA-N
XLogP5.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.23
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-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one (CID 16746458) is 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1.
What is the InChIKey of 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
The InChIKey is OZCKZSBDMAXLIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27BrN2OS/c1-2-13-24-14-12-22(26)25(16-15-24)21(18-6-4-3-5-7-18)17-27-20-10-8-19(23)9-11-20/h3-11,21H,2,12-17H2,1H3/t21-/m1/s1.
What are the key properties of 4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one?
4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one has a molecular weight of 447.44 g/mol, XLogP of 5.23, 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-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 16746458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).