4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile

C25H31FN4OS — CID 71169793

IUPAC4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1csc(C#N)c1
InChIInChI=1S/C25H31FN4OS/c1-20(2)25(19-28,21-15-24(17-27)32-18-21)7-4-8-29-9-11-30(12-10-29)13-14-31-23-6-3-5-22(26)16-23/h3,5-6,15-16,18,20H,4,7-14H2,1-2H3
InChIKeyWBVLJHZIRIOGGL-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.65
Rot. Bonds10

About 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile

4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile (PubChem CID 71169793) has the molecular formula C25H31FN4OS and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
PubChem CID71169793
Molecular FormulaC25H31FN4OS
Molecular Weight454.62 g/mol
Exact Mass454.22
IUPAC Name4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1csc(C#N)c1
InChIInChI=1S/C25H31FN4OS/c1-20(2)25(19-28,21-15-24(17-27)32-18-21)7-4-8-29-9-11-30(12-10-29)13-14-31-23-6-3-5-22(26)16-23/h3,5-6,15-16,18,20H,4,7-14H2,1-2H3
InChIKeyWBVLJHZIRIOGGL-UHFFFAOYSA-N
XLogP4.65
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile with MolForge

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Related Compounds

5-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393592
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 22718338
CID 163654273
CID 163654273
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
CID 22718242
5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393831
2-(3-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
CID 22393736
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-[4-[(Z)-hydroxyiminomethyl]phenyl]-2-propan-2-ylpentanenitrile
CID 87888010
5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 69381220
2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile
CID 20800741
3-[2-[4-(4-cyano-5-methyl-4-thiophen-3-ylhex-5-enyl)piperazin-1-yl]ethoxy]benzonitrile
CID 163761328
(2S)-1-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95337964
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methyl-2-phenylpentanenitrile
CID 20727020

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile (CID 71169793) is 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile is CC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1csc(C#N)c1.
What is the InChIKey of 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The InChIKey is WBVLJHZIRIOGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4OS/c1-20(2)25(19-28,21-15-24(17-27)32-18-21)7-4-8-29-9-11-30(12-10-29)13-14-31-23-6-3-5-22(26)16-23/h3,5-6,15-16,18,20H,4,7-14H2,1-2H3.
What are the key properties of 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile?
4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile has a molecular weight of 454.62 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 71169793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).