[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone

C19H23NO2S — CID 45180792

IUPAC[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCC(CO)(CCc2ccccc2)C1
InChIInChI=1S/C19H23NO2S/c21-15-19(10-7-16-5-2-1-3-6-16)9-4-11-20(14-19)18(22)17-8-12-23-13-17/h1-3,5-6,8,12-13,21H,4,7,9-11,14-15H2
InChIKeyUMMLEAXWRDLCFP-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.60
Rot. Bonds5

About [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone

[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 45180792) has the molecular formula C19H23NO2S and a molecular weight of 329.46 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID45180792
Molecular FormulaC19H23NO2S
Molecular Weight329.46 g/mol
Exact Mass329.14
IUPAC Name[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCC(CO)(CCc2ccccc2)C1
InChIInChI=1S/C19H23NO2S/c21-15-19(10-7-16-5-2-1-3-6-16)9-4-11-20(14-19)18(22)17-8-12-23-13-17/h1-3,5-6,8,12-13,21H,4,7,9-11,14-15H2
InChIKeyUMMLEAXWRDLCFP-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 25479654
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 42393004
[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 25305670
[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
CID 99972021
[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 45195130
(3-hydroxy-3-methylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 115874944
1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45220389
1-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 25303247
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 45201155
1-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 26325656
1-[(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 26325654
(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
CID 45241873

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone (CID 45180792) is [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCC(CO)(CCc2ccccc2)C1.
What is the InChIKey of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is UMMLEAXWRDLCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c21-15-19(10-7-16-5-2-1-3-6-16)9-4-11-20(14-19)18(22)17-8-12-23-13-17/h1-3,5-6,8,12-13,21H,4,7,9-11,14-15H2.
What are the key properties of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 329.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 45180792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).