3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one

C19H23NO2S — CID 122185198

IUPAC3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1ccc(CN2CCCCC2)c(O)c1)c1cccs1
InChIInChI=1S/C19H23NO2S/c21-17(19-5-4-12-23-19)9-7-15-6-8-16(18(22)13-15)14-20-10-2-1-3-11-20/h4-6,8,12-13,22H,1-3,7,9-11,14H2
InChIKeyWETSVNGAZUQTPW-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.26
Rot. Bonds6

About 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one

3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one (PubChem CID 122185198) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one
PubChem CID122185198
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1ccc(CN2CCCCC2)c(O)c1)c1cccs1
InChIInChI=1S/C19H23NO2S/c21-17(19-5-4-12-23-19)9-7-15-6-8-16(18(22)13-15)14-20-10-2-1-3-11-20/h4-6,8,12-13,22H,1-3,7,9-11,14H2
InChIKeyWETSVNGAZUQTPW-UHFFFAOYSA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one (CID 122185198) is 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one is O=C(CCc1ccc(CN2CCCCC2)c(O)c1)c1cccs1.
What is the InChIKey of 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one?
The InChIKey is WETSVNGAZUQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c21-17(19-5-4-12-23-19)9-7-15-6-8-16(18(22)13-15)14-20-10-2-1-3-11-20/h4-6,8,12-13,22H,1-3,7,9-11,14H2.
What are the key properties of 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one?
3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one has a molecular weight of 329.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 122185198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).