1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone

C14H21BrN2OS — CID 62774243

IUPAC1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
SMILESCCC(C)N1CCN(CC(=O)c2sccc2Br)CC1
InChIInChI=1S/C14H21BrN2OS/c1-3-11(2)17-7-5-16(6-8-17)10-13(18)14-12(15)4-9-19-14/h4,9,11H,3,5-8,10H2,1-2H3
InChIKeyGWUDUCPLMBTRKD-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.11
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone

1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone (PubChem CID 62774243) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
PubChem CID62774243
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
SMILESCCC(C)N1CCN(CC(=O)c2sccc2Br)CC1
InChIInChI=1S/C14H21BrN2OS/c1-3-11(2)17-7-5-16(6-8-17)10-13(18)14-12(15)4-9-19-14/h4,9,11H,3,5-8,10H2,1-2H3
InChIKeyGWUDUCPLMBTRKD-UHFFFAOYSA-N
XLogP3.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836574
1-(5-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62774039
2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone
CID 62774040
1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
CID 43654797
3-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 167896650
1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 114975574
4-(4-butan-2-ylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 62773651
1-(3-bromothiophen-2-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43795192
1-(3,4-dibromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861161
1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43794700
2-[4-(4-bromophenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 143404087
2-(4-butan-2-ylpiperazin-1-yl)-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 62775217

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone (CID 62774243) is 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone is CCC(C)N1CCN(CC(=O)c2sccc2Br)CC1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is GWUDUCPLMBTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-3-11(2)17-7-5-16(6-8-17)10-13(18)14-12(15)4-9-19-14/h4,9,11H,3,5-8,10H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone?
1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 345.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 62774243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).