2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone

C19H22BrN3O2S2 — CID 55885505

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C19H22BrN3O2S2/c20-14-9-16(26-11-14)18-21-15(12-27-18)10-17(24)22-5-7-23(8-6-22)19(25)13-3-1-2-4-13/h9,11-13H,1-8,10H2
InChIKeyQIILCIVGELCXNL-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.04
Rot. Bonds4

About 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone (PubChem CID 55885505) has the molecular formula C19H22BrN3O2S2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
PubChem CID55885505
Molecular FormulaC19H22BrN3O2S2
Molecular Weight468.44 g/mol
Exact Mass467.03
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C19H22BrN3O2S2/c20-14-9-16(26-11-14)18-21-15(12-27-18)10-17(24)22-5-7-23(8-6-22)19(25)13-3-1-2-4-13/h9,11-13H,1-8,10H2
InChIKeyQIILCIVGELCXNL-UHFFFAOYSA-N
XLogP4.04
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55950211
1-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 96529648
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 55856304
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 60523337
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55567637
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 134020651
1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 134029959
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341
1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080861
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone (CID 55885505) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone is O=C(Cc1csc(-c2cc(Br)cs2)n1)N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone?
The InChIKey is QIILCIVGELCXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2S2/c20-14-9-16(26-11-14)18-21-15(12-27-18)10-17(24)22-5-7-23(8-6-22)19(25)13-3-1-2-4-13/h9,11-13H,1-8,10H2.
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone has a molecular weight of 468.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55885505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).