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

C12H15Br2NO2S — CID 81103562

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
SMILESCC1(O)CCN(CC(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H15Br2NO2S/c1-12(17)2-4-15(5-3-12)7-9(16)8-6-10(13)18-11(8)14/h6,17H,2-5,7H2,1H3
InChIKeyWWKRBHFCHYYBQS-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.30
Rot. Bonds3

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

1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone (PubChem CID 81103562) 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-(4-hydroxy-4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
PubChem CID81103562
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
SMILESCC1(O)CCN(CC(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H15Br2NO2S/c1-12(17)2-4-15(5-3-12)7-9(16)8-6-10(13)18-11(8)14/h6,17H,2-5,7H2,1H3
InChIKeyWWKRBHFCHYYBQS-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-piperidin-1-ylethanone
CID 43227146
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-4-one
CID 62051251
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
CID 62935317
1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone
CID 62974697
3-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835678
1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960626
1-(2,4-difluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81103557
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 43228989
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 81103470
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62025390
1-(2,5-dibromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 113354342
2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 107405341

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone (CID 81103562) is 1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone is CC1(O)CCN(CC(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone?
The InChIKey is WWKRBHFCHYYBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-12(17)2-4-15(5-3-12)7-9(16)8-6-10(13)18-11(8)14/h6,17H,2-5,7H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone has a molecular weight of 397.13 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 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-hydroxy-4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 81103562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).