3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile

C17H26N2S — CID 3049323

IUPAC3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile
SMILESCC1CCN(CCC(C#N)(c2cccs2)C(C)C)CC1
InChIInChI=1S/C17H26N2S/c1-14(2)17(13-18,16-5-4-12-20-16)8-11-19-9-6-15(3)7-10-19/h4-5,12,14-15H,6-11H2,1-3H3
InChIKeyZEBXXZORKPYONG-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.29
Rot. Bonds5

About 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile

3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile (PubChem CID 3049323) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile
PubChem CID3049323
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile
SMILESCC1CCN(CCC(C#N)(c2cccs2)C(C)C)CC1
InChIInChI=1S/C17H26N2S/c1-14(2)17(13-18,16-5-4-12-20-16)8-11-19-9-6-15(3)7-10-19/h4-5,12,14-15H,6-11H2,1-3H3
InChIKeyZEBXXZORKPYONG-UHFFFAOYSA-N
XLogP4.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile?
The IUPAC name of 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile (CID 3049323) is 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile.
What is the SMILES notation for 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile?
The canonical SMILES for 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile is CC1CCN(CCC(C#N)(c2cccs2)C(C)C)CC1.
What is the InChIKey of 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile?
The InChIKey is ZEBXXZORKPYONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-14(2)17(13-18,16-5-4-12-20-16)8-11-19-9-6-15(3)7-10-19/h4-5,12,14-15H,6-11H2,1-3H3.
What are the key properties of 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile?
3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile has a molecular weight of 290.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-2-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 3049323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).