1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone

C13H18BrNOS — CID 43794700

IUPAC1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1CC(=O)c1sccc1Br
InChIInChI=1S/C13H18BrNOS/c1-9-4-3-5-10(2)15(9)8-12(16)13-11(14)6-7-17-13/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyKUPQSNSYULJEOB-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.96
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone

1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 43794700) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID43794700
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1CC(=O)c1sccc1Br
InChIInChI=1S/C13H18BrNOS/c1-9-4-3-5-10(2)15(9)8-12(16)13-11(14)6-7-17-13/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyKUPQSNSYULJEOB-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone (CID 43794700) is 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone is CC1CCCC(C)N1CC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is KUPQSNSYULJEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9-4-3-5-10(2)15(9)8-12(16)13-11(14)6-7-17-13/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone?
1-(3-bromothiophen-2-yl)-2-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 316.26 g/mol, XLogP of 3.96, 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-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43794700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).