1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

C18H27NO2S — CID 70771091

IUPAC1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCC(CO)(CC=C(C)C)C2)cs1
InChIInChI=1S/C18H27NO2S/c1-14(2)5-7-18(13-20)6-4-8-19(12-18)10-16-9-17(15(3)21)22-11-16/h5,9,11,20H,4,6-8,10,12-13H2,1-3H3
InChIKeyAGYAFDWIORPLQI-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.88
Rot. Bonds6

About 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 70771091) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
PubChem CID70771091
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCCC(CO)(CC=C(C)C)C2)cs1
InChIInChI=1S/C18H27NO2S/c1-14(2)5-7-18(13-20)6-4-8-19(12-18)10-16-9-17(15(3)21)22-11-16/h5,9,11,20H,4,6-8,10,12-13H2,1-3H3
InChIKeyAGYAFDWIORPLQI-UHFFFAOYSA-N
XLogP3.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 70771091) is 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCCC(CO)(CC=C(C)C)C2)cs1.
What is the InChIKey of 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is AGYAFDWIORPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-14(2)5-7-18(13-20)6-4-8-19(12-18)10-16-9-17(15(3)21)22-11-16/h5,9,11,20H,4,6-8,10,12-13H2,1-3H3.
What are the key properties of 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 321.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70771091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).