3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one

C18H25BrN2OS — CID 55997090

IUPAC3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(Br)cc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C18H25BrN2OS/c19-15-5-7-17(8-6-15)23-14-9-18(22)21-12-10-20(11-13-21)16-3-1-2-4-16/h5-8,16H,1-4,9-14H2
InChIKeyILZQNVYKTYOTIJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.02
Rot. Bonds5

About 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one

3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one (PubChem CID 55997090) has the molecular formula C18H25BrN2OS and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
PubChem CID55997090
Molecular FormulaC18H25BrN2OS
Molecular Weight397.38 g/mol
Exact Mass396.09
IUPAC Name3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSc1ccc(Br)cc1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C18H25BrN2OS/c19-15-5-7-17(8-6-15)23-14-9-18(22)21-12-10-20(11-13-21)16-3-1-2-4-16/h5-8,16H,1-4,9-14H2
InChIKeyILZQNVYKTYOTIJ-UHFFFAOYSA-N
XLogP4.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55712713
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
5-(4-bromophenyl)-1-(4-cyclopentylpiperazin-1-yl)pentan-1-one
CID 55761211
3-(4-bromophenyl)sulfanyl-1-[4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]propan-1-one
CID 97091456
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
N-(4-bromophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185073
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one (CID 55997090) is 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one is O=C(CCSc1ccc(Br)cc1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one?
The InChIKey is ILZQNVYKTYOTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2OS/c19-15-5-7-17(8-6-15)23-14-9-18(22)21-12-10-20(11-13-21)16-3-1-2-4-16/h5-8,16H,1-4,9-14H2.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one?
3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one has a molecular weight of 397.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 55997090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).