1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone

C22H26BrN3O2S — CID 55567637

IUPAC1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C22H26BrN3O2S/c23-18-7-3-6-17(13-18)22-24-19(15-29-22)14-21(28)26-10-8-25(9-11-26)20(27)12-16-4-1-2-5-16/h3,6-7,13,15-16H,1-2,4-5,8-12,14H2
InChIKeyQCXXBSXDMJTERD-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone

1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone (PubChem CID 55567637) has the molecular formula C22H26BrN3O2S and a molecular weight of 476.44 g/mol. Its IUPAC name is 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
PubChem CID55567637
Molecular FormulaC22H26BrN3O2S
Molecular Weight476.44 g/mol
Exact Mass475.09
IUPAC Name1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
SMILESO=C(Cc1csc(-c2cccc(Br)c2)n1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C22H26BrN3O2S/c23-18-7-3-6-17(13-18)22-24-19(15-29-22)14-21(28)26-10-8-25(9-11-26)20(27)12-16-4-1-2-5-16/h3,6-7,13,15-16H,1-2,4-5,8-12,14H2
InChIKeyQCXXBSXDMJTERD-UHFFFAOYSA-N
XLogP4.37
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 78824502
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119492797
tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
CID 55971768
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119580085
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119651562
1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119372925
methyl 1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55512939
1-(4-benzylpiperidin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 39081188
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 55885505
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907162

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone (CID 55567637) is 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone is O=C(Cc1csc(-c2cccc(Br)c2)n1)N1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone?
The InChIKey is QCXXBSXDMJTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S/c23-18-7-3-6-17(13-18)22-24-19(15-29-22)14-21(28)26-10-8-25(9-11-26)20(27)12-16-4-1-2-5-16/h3,6-7,13,15-16H,1-2,4-5,8-12,14H2.
What are the key properties of 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone?
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone has a molecular weight of 476.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 55567637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).