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

C23H30FN3OS — CID 20800728

IUPAC2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile
SMILESCC(C)C(C#N)(CCN1CCN(CCOc2ccc(F)cc2)CC1)c1cccs1
InChIInChI=1S/C23H30FN3OS/c1-19(2)23(18-25,22-4-3-17-29-22)9-10-26-11-13-27(14-12-26)15-16-28-21-7-5-20(24)6-8-21/h3-8,17,19H,9-16H2,1-2H3
InChIKeyJURPUMSNLJEMGM-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.39
Rot. Bonds9

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

2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile (PubChem CID 20800728) 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-2-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile
PubChem CID20800728
Molecular FormulaC23H30FN3OS
Molecular Weight415.58 g/mol
Exact Mass415.21
IUPAC Name2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile
SMILESCC(C)C(C#N)(CCN1CCN(CCOc2ccc(F)cc2)CC1)c1cccs1
InChIInChI=1S/C23H30FN3OS/c1-19(2)23(18-25,22-4-3-17-29-22)9-10-26-11-13-27(14-12-26)15-16-28-21-7-5-20(24)6-8-21/h3-8,17,19H,9-16H2,1-2H3
InChIKeyJURPUMSNLJEMGM-UHFFFAOYSA-N
XLogP4.39
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile (CID 20800728) is 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile is CC(C)C(C#N)(CCN1CCN(CCOc2ccc(F)cc2)CC1)c1cccs1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile?
The InChIKey is JURPUMSNLJEMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3OS/c1-19(2)23(18-25,22-4-3-17-29-22)9-10-26-11-13-27(14-12-26)15-16-28-21-7-5-20(24)6-8-21/h3-8,17,19H,9-16H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile?
2-[2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile has a molecular weight of 415.58 g/mol, XLogP of 4.39, 9 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-2-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 20800728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).