2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile

C18H26N2S — CID 3049320

IUPAC2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile
SMILESC=CCC(C#N)(CCN1C(C)CCCC1C)c1cccs1
InChIInChI=1S/C18H26N2S/c1-4-10-18(14-19,17-9-6-13-21-17)11-12-20-15(2)7-5-8-16(20)3/h4,6,9,13,15-16H,1,5,7-8,10-12H2,2-3H3
InChIKeyAOUMEOYSOVRZDS-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.74
Rot. Bonds6

About 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile

2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile (PubChem CID 3049320) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile
PubChem CID3049320
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile
SMILESC=CCC(C#N)(CCN1C(C)CCCC1C)c1cccs1
InChIInChI=1S/C18H26N2S/c1-4-10-18(14-19,17-9-6-13-21-17)11-12-20-15(2)7-5-8-16(20)3/h4,6,9,13,15-16H,1,5,7-8,10-12H2,2-3H3
InChIKeyAOUMEOYSOVRZDS-UHFFFAOYSA-N
XLogP4.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile?
The IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile (CID 3049320) is 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile.
What is the SMILES notation for 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile?
The canonical SMILES for 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile is C=CCC(C#N)(CCN1C(C)CCCC1C)c1cccs1.
What is the InChIKey of 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile?
The InChIKey is AOUMEOYSOVRZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-10-18(14-19,17-9-6-13-21-17)11-12-20-15(2)7-5-8-16(20)3/h4,6,9,13,15-16H,1,5,7-8,10-12H2,2-3H3.
What are the key properties of 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile?
2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile has a molecular weight of 302.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylpent-4-enenitrile is sourced from PubChem (CID 3049320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).