1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C13H19NO2S — CID 43422310

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCC(CO)C1
InChIInChI=1S/C13H19NO2S/c15-10-11-3-1-7-14(9-11)13(16)6-5-12-4-2-8-17-12/h2,4,8,11,15H,1,3,5-7,9-10H2
InChIKeyAULLCHFUJMOULB-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.91
Rot. Bonds4

About 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 43422310) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID43422310
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCC(CO)C1
InChIInChI=1S/C13H19NO2S/c15-10-11-3-1-7-14(9-11)13(16)6-5-12-4-2-8-17-12/h2,4,8,11,15H,1,3,5-7,9-10H2
InChIKeyAULLCHFUJMOULB-UHFFFAOYSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
3-(hydroxymethyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 134056824
1-[(3S)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996672
1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124995402
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723
(2S)-N-[[(3R)-1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649493
1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 127247595
2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid
CID 83198787
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 43422304
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one
CID 119636693

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 43422310) is 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is AULLCHFUJMOULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-10-11-3-1-7-14(9-11)13(16)6-5-12-4-2-8-17-12/h2,4,8,11,15H,1,3,5-7,9-10H2.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 253.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 43422310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).