1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone

C13H18BrNOS — CID 62330006

IUPAC1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)c2sccc2Br)C(C)C1
InChIInChI=1S/C13H18BrNOS/c1-9-3-5-15(10(2)7-9)8-12(16)13-11(14)4-6-17-13/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyLKBLILILQRJYRE-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.81
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone

1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone (PubChem CID 62330006) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
PubChem CID62330006
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)c2sccc2Br)C(C)C1
InChIInChI=1S/C13H18BrNOS/c1-9-3-5-15(10(2)7-9)8-12(16)13-11(14)4-6-17-13/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyLKBLILILQRJYRE-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43794419
1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
CID 43794700
1-(3-bromothiophen-2-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43795192
(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836574
1-(4-chlorophenyl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
CID 62332508
4-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-N-methylmorpholine-3-carboxamide
CID 83103244
3-bromo-N-methyl-N-(3-methylcyclohexyl)thiophene-2-carboxamide
CID 55028293
2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513727
1-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone
CID 62331814
(3-bromothiophen-2-yl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103715039
1-(2,4-dimethylpiperidin-1-yl)butan-2-one
CID 62330875

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone (CID 62330006) is 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone is CC1CCN(CC(=O)c2sccc2Br)C(C)C1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone?
The InChIKey is LKBLILILQRJYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9-3-5-15(10(2)7-9)8-12(16)13-11(14)4-6-17-13/h4,6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone?
1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone has a molecular weight of 316.26 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(2,4-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 62330006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).