1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone

C11H14Br2N2OS — CID 43227297

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C11H14Br2N2OS/c1-14-2-4-15(5-3-14)7-9(16)8-6-10(12)17-11(8)13/h6H,2-5,7H2,1H3
InChIKeyVQBWVTAQYROQBX-UHFFFAOYSA-N
MW382.12 g/mol
LogP2.70
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 43227297) has the molecular formula C11H14Br2N2OS and a molecular weight of 382.12 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID43227297
Molecular FormulaC11H14Br2N2OS
Molecular Weight382.12 g/mol
Exact Mass379.92
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C11H14Br2N2OS/c1-14-2-4-15(5-3-14)7-9(16)8-6-10(12)17-11(8)13/h6H,2-5,7H2,1H3
InChIKeyVQBWVTAQYROQBX-UHFFFAOYSA-N
XLogP2.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-Dibromothiophen-3-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010173
1-(2,5-Dibromothiophen-3-yl)-2-[ethyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010356
2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-1-(2,5-dibromothiophen-3-yl)ethanone
CID 55010458
1-(2,5-Dibromothiophen-3-yl)-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010656
1-(2,5-Dibromothiophen-3-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60892162
1-(2,5-Dibromothiophen-3-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 62967366
1-(2,5-Dibromothiophen-3-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 65536725
1-(2,5-Dibromothiophen-3-yl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethanone
CID 65538446
1-(2,5-Dibromothiophen-3-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 65538639
1-(2,5-Dibromothiophen-3-yl)-2-[2,2-difluoroethyl(methyl)amino]ethanone
CID 116315954
1-(2,5-Dibromothiophen-3-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43227112
1-(2,5-Dibromothiophen-3-yl)-2-piperidin-1-ylethanone
CID 43227146

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 43227297) is 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is VQBWVTAQYROQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2OS/c1-14-2-4-15(5-3-14)7-9(16)8-6-10(12)17-11(8)13/h6H,2-5,7H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 382.12 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 43227297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).