[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone

C20H25NO2S — CID 126426167

IUPAC[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone
SMILESCCC[C@]1(CO)CCCN(C(=O)c2cccc(-c3cccs3)c2)C1
InChIInChI=1S/C20H25NO2S/c1-2-9-20(15-22)10-5-11-21(14-20)19(23)17-7-3-6-16(13-17)18-8-4-12-24-18/h3-4,6-8,12-13,22H,2,5,9-11,14-15H2,1H3/t20-/m0/s1
InChIKeyLFXHXCOZMRPGKN-FQEVSTJZSA-N
MW343.49 g/mol
LogP4.43
Rot. Bonds5

About [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone

[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone (PubChem CID 126426167) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone
PubChem CID126426167
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone
SMILESCCC[C@]1(CO)CCCN(C(=O)c2cccc(-c3cccs3)c2)C1
InChIInChI=1S/C20H25NO2S/c1-2-9-20(15-22)10-5-11-21(14-20)19(23)17-7-3-6-16(13-17)18-8-4-12-24-18/h3-4,6-8,12-13,22H,2,5,9-11,14-15H2,1H3/t20-/m0/s1
InChIKeyLFXHXCOZMRPGKN-FQEVSTJZSA-N
XLogP4.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone (CID 126426167) is [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone is CCC[C@]1(CO)CCCN(C(=O)c2cccc(-c3cccs3)c2)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone?
The InChIKey is LFXHXCOZMRPGKN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-2-9-20(15-22)10-5-11-21(14-20)19(23)17-7-3-6-16(13-17)18-8-4-12-24-18/h3-4,6-8,12-13,22H,2,5,9-11,14-15H2,1H3/t20-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone?
[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone has a molecular weight of 343.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 126426167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).