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

C19H23NO2S — CID 24816681

IUPAC[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCC(CO)(CCc2ccccc2)C1
InChIInChI=1S/C19H23NO2S/c21-15-19(11-9-16-6-2-1-3-7-16)10-5-12-20(14-19)18(22)17-8-4-13-23-17/h1-4,6-8,13,21H,5,9-12,14-15H2
InChIKeyMBVOVTXWXVUSDI-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.60
Rot. Bonds5

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

[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 24816681) 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-2-ylmethanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID24816681
Molecular FormulaC19H23NO2S
Molecular Weight329.46 g/mol
Exact Mass329.14
IUPAC Name[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCC(CO)(CCc2ccccc2)C1
InChIInChI=1S/C19H23NO2S/c21-15-19(11-9-16-6-2-1-3-7-16)10-5-12-20(14-19)18(22)17-8-4-13-23-17/h1-4,6-8,13,21H,5,9-12,14-15H2
InChIKeyMBVOVTXWXVUSDI-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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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 24816681) is [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCC(CO)(CCc2ccccc2)C1.
What is the InChIKey of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MBVOVTXWXVUSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c21-15-19(11-9-16-6-2-1-3-7-16)10-5-12-20(14-19)18(22)17-8-4-13-23-17/h1-4,6-8,13,21H,5,9-12,14-15H2.
What are the key properties of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-ylmethanone?
[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-2-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-2-ylmethanone is sourced from PubChem (CID 24816681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).