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

C23H30FN3OS — CID 22393780

IUPAC2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile
SMILESCC(Cc1cccs1)C(C#N)CCN1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3OS/c1-19(17-23-3-2-16-29-23)20(18-25)8-9-26-10-12-27(13-11-26)14-15-28-22-6-4-21(24)5-7-22/h2-7,16,19-20H,8-15,17H2,1H3
InChIKeyDXFSECYKMOPABN-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.29
Rot. Bonds10

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

2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile (PubChem CID 22393780) has the molecular formula C23H30FN3OS and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile
PubChem CID22393780
Molecular FormulaC23H30FN3OS
Molecular Weight415.58 g/mol
Exact Mass415.21
IUPAC Name2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile
SMILESCC(Cc1cccs1)C(C#N)CCN1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3OS/c1-19(17-23-3-2-16-29-23)20(18-25)8-9-26-10-12-27(13-11-26)14-15-28-22-6-4-21(24)5-7-22/h2-7,16,19-20H,8-15,17H2,1H3
InChIKeyDXFSECYKMOPABN-UHFFFAOYSA-N
XLogP4.29
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-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 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile (CID 22393780) is 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile is CC(Cc1cccs1)C(C#N)CCN1CCN(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile?
The InChIKey is DXFSECYKMOPABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3OS/c1-19(17-23-3-2-16-29-23)20(18-25)8-9-26-10-12-27(13-11-26)14-15-28-22-6-4-21(24)5-7-22/h2-7,16,19-20H,8-15,17H2,1H3.
What are the key properties of 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile?
2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile has a molecular weight of 415.58 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-4-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 22393780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).