5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile

C24H32FN3OS — CID 22393678

IUPAC5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1cccs1
InChIInChI=1S/C24H32FN3OS/c1-20(2)24(19-26,23-8-4-17-30-23)9-5-10-27-11-13-28(14-12-27)15-16-29-22-7-3-6-21(25)18-22/h3-4,6-8,17-18,20H,5,9-16H2,1-2H3
InChIKeyXCLNZZVJSMBOIO-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.78
Rot. Bonds10

About 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile

5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (PubChem CID 22393678) has the molecular formula C24H32FN3OS and a molecular weight of 429.61 g/mol. Its IUPAC name is 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
PubChem CID22393678
Molecular FormulaC24H32FN3OS
Molecular Weight429.61 g/mol
Exact Mass429.23
IUPAC Name5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1cccs1
InChIInChI=1S/C24H32FN3OS/c1-20(2)24(19-26,23-8-4-17-30-23)9-5-10-27-11-13-28(14-12-27)15-16-29-22-7-3-6-21(25)18-22/h3-4,6-8,17-18,20H,5,9-16H2,1-2H3
InChIKeyXCLNZZVJSMBOIO-UHFFFAOYSA-N
XLogP4.78
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The IUPAC name of 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (CID 22393678) is 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The canonical SMILES for 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is CC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1cccs1.
What is the InChIKey of 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The InChIKey is XCLNZZVJSMBOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3OS/c1-20(2)24(19-26,23-8-4-17-30-23)9-5-10-27-11-13-28(14-12-27)15-16-29-22-7-3-6-21(25)18-22/h3-4,6-8,17-18,20H,5,9-16H2,1-2H3.
What are the key properties of 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile has a molecular weight of 429.61 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is sourced from PubChem (CID 22393678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).