1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone

C12H15Br2NO2S — CID 102960626

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone
SMILESCOC1CCCN(CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C12H15Br2NO2S/c1-17-8-3-2-4-15(6-8)7-10(16)9-5-11(13)18-12(9)14/h5,8H,2-4,6-7H2,1H3
InChIKeyMKBSQENHQBNMLC-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.57
Rot. Bonds4

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

1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone (PubChem CID 102960626) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone
PubChem CID102960626
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone
SMILESCOC1CCCN(CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C12H15Br2NO2S/c1-17-8-3-2-4-15(6-8)7-10(16)9-5-11(13)18-12(9)14/h5,8H,2-4,6-7H2,1H3
InChIKeyMKBSQENHQBNMLC-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophen-2-yl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960675
1-(2,5-dibromothiophen-3-yl)-2-piperidin-1-ylethanone
CID 43227146
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 43228989
1-(4-bromophenyl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960713
2-(3-methoxypiperidin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 113231238
1-(2-methoxy-4-methylphenyl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960703
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-4-one
CID 62051251
1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81103562
1-(furan-2-yl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960760
1-(5-bromothiophen-2-yl)-2-(3-propoxypiperidin-1-yl)ethanone
CID 54990380
2-(3-methoxypiperidin-1-yl)-N-methylacetamide
CID 130708427
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62025390

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone (CID 102960626) is 1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone is COC1CCCN(CC(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone?
The InChIKey is MKBSQENHQBNMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-17-8-3-2-4-15(6-8)7-10(16)9-5-11(13)18-12(9)14/h5,8H,2-4,6-7H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone has a molecular weight of 397.13 g/mol, XLogP of 3.57, 4 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-(3-methoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 102960626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).