5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile

C27H36N4S — CID 20800855

IUPAC5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCCC(C#N)c2cccs2)CC1)c1ccccc1
InChIInChI=1S/C27H36N4S/c1-23(2)27(22-29,25-10-4-3-5-11-25)13-8-15-31-18-16-30(17-19-31)14-6-9-24(21-28)26-12-7-20-32-26/h3-5,7,10-12,20,23-24H,6,8-9,13-19H2,1-2H3
InChIKeyBJDNWBBPCHCOJZ-UHFFFAOYSA-N
MW448.68 g/mol
LogP5.65
Rot. Bonds11

About 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile

5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile (PubChem CID 20800855) has the molecular formula C27H36N4S and a molecular weight of 448.68 g/mol. Its IUPAC name is 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
PubChem CID20800855
Molecular FormulaC27H36N4S
Molecular Weight448.68 g/mol
Exact Mass448.27
IUPAC Name5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCCC(C#N)c2cccs2)CC1)c1ccccc1
InChIInChI=1S/C27H36N4S/c1-23(2)27(22-29,25-10-4-3-5-11-25)13-8-15-31-18-16-30(17-19-31)14-6-9-24(21-28)26-12-7-20-32-26/h3-5,7,10-12,20,23-24H,6,8-9,13-19H2,1-2H3
InChIKeyBJDNWBBPCHCOJZ-UHFFFAOYSA-N
XLogP5.65
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile 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 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile (CID 20800855) is 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CCN(CCCC(C#N)c2cccs2)CC1)c1ccccc1.
What is the InChIKey of 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile?
The InChIKey is BJDNWBBPCHCOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4S/c1-23(2)27(22-29,25-10-4-3-5-11-25)13-8-15-31-18-16-30(17-19-31)14-6-9-24(21-28)26-12-7-20-32-26/h3-5,7,10-12,20,23-24H,6,8-9,13-19H2,1-2H3.
What are the key properties of 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile?
5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile has a molecular weight of 448.68 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyano-4-thiophen-2-ylbutyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 20800855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).