2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone

C12H17NO2S — CID 114679282

IUPAC2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
SMILESCC1CN(CC(=O)c2cccs2)CCC1O
InChIInChI=1S/C12H17NO2S/c1-9-7-13(5-4-10(9)14)8-11(15)12-3-2-6-16-12/h2-3,6,9-10,14H,4-5,7-8H2,1H3
InChIKeyKEDLCDHVMGBORQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.63
Rot. Bonds3

About 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone

2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone (PubChem CID 114679282) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
PubChem CID114679282
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
SMILESCC1CN(CC(=O)c2cccs2)CCC1O
InChIInChI=1S/C12H17NO2S/c1-9-7-13(5-4-10(9)14)8-11(15)12-3-2-6-16-12/h2-3,6,9-10,14H,4-5,7-8H2,1H3
InChIKeyKEDLCDHVMGBORQ-UHFFFAOYSA-N
XLogP1.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
CID 63622264
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
CID 86325588
2-(4-hydroxy-3-methylpiperidin-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 114681156
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
CID 81198916
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate
CID 97167013
2-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863470
tert-butyl N-[[1-(2-oxo-2-thiophen-2-ylethyl)pyrrolidin-3-yl]methyl]carbamate
CID 71632467
3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363445
2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
tert-butyl N-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]methyl]carbamate
CID 97174464
N-methylsulfonyl-1-(2-oxo-2-thiophen-2-ylethyl)piperidine-3-carbohydrazide
CID 91170512

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone (CID 114679282) is 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone is CC1CN(CC(=O)c2cccs2)CCC1O.
What is the InChIKey of 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone?
The InChIKey is KEDLCDHVMGBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-7-13(5-4-10(9)14)8-11(15)12-3-2-6-16-12/h2-3,6,9-10,14H,4-5,7-8H2,1H3.
What are the key properties of 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone?
2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone has a molecular weight of 239.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 114679282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).