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

C16H15BrN4OS3 — CID 55856304

IUPAC2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H15BrN4OS3/c17-11-7-13(24-9-11)15-19-12(10-25-15)8-14(22)20-2-4-21(5-3-20)16-18-1-6-23-16/h1,6-7,9-10H,2-5,8H2
InChIKeyOGWUICRXUKOKDS-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.98
Rot. Bonds4

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

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 55856304) has the molecular formula C16H15BrN4OS3 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID55856304
Molecular FormulaC16H15BrN4OS3
Molecular Weight455.43 g/mol
Exact Mass453.96
IUPAC Name2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2cc(Br)cs2)n1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C16H15BrN4OS3/c17-11-7-13(24-9-11)15-19-12(10-25-15)8-14(22)20-2-4-21(5-3-20)16-18-1-6-23-16/h1,6-7,9-10H,2-5,8H2
InChIKeyOGWUICRXUKOKDS-UHFFFAOYSA-N
XLogP3.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 30778210
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 55885505
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
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
(5-bromo-2-hydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 41433639
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 30777908
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 39348799
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethanone
CID 60523337
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (CID 55856304) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is O=C(Cc1csc(-c2cc(Br)cs2)n1)N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is OGWUICRXUKOKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS3/c17-11-7-13(24-9-11)15-19-12(10-25-15)8-14(22)20-2-4-21(5-3-20)16-18-1-6-23-16/h1,6-7,9-10H,2-5,8H2.
What are the key properties of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 455.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55856304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).