3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one

C18H25BrN2OS — CID 55712713

IUPAC3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C18H25BrN2OS/c19-16-7-3-4-8-17(16)23-14-9-18(22)21-12-10-20(11-13-21)15-5-1-2-6-15/h3-4,7-8,15H,1-2,5-6,9-14H2
InChIKeyJGRZWKYMTDOPTC-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.02
Rot. Bonds5

About 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one

3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one (PubChem CID 55712713) has the molecular formula C18H25BrN2OS and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
PubChem CID55712713
Molecular FormulaC18H25BrN2OS
Molecular Weight397.38 g/mol
Exact Mass396.09
IUPAC Name3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C18H25BrN2OS/c19-16-7-3-4-8-17(16)23-14-9-18(22)21-12-10-20(11-13-21)15-5-1-2-6-15/h3-4,7-8,15H,1-2,5-6,9-14H2
InChIKeyJGRZWKYMTDOPTC-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-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55997090
1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119167459
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946
3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one
CID 56547972
N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55760746
3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704449
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
CID 119435485
2-benzhydryloxy-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55583808
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
5-(4-bromophenyl)-1-(4-cyclopentylpiperazin-1-yl)pentan-1-one
CID 55761211
1-(4-cyclopentylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774449

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one (CID 55712713) is 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one is O=C(CCSc1ccccc1Br)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one?
The InChIKey is JGRZWKYMTDOPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2OS/c19-16-7-3-4-8-17(16)23-14-9-18(22)21-12-10-20(11-13-21)15-5-1-2-6-15/h3-4,7-8,15H,1-2,5-6,9-14H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one?
3-(2-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-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 55712713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).