5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile

C25H31FN4OS — CID 22393568

IUPAC5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(C#N)s1
InChIInChI=1S/C25H31FN4OS/c1-20(2)25(19-28,24-9-8-23(18-27)32-24)10-3-11-29-12-14-30(15-13-29)16-17-31-22-6-4-21(26)5-7-22/h4-9,20H,3,10-17H2,1-2H3
InChIKeyUZNNCHDSFCJLGM-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.65
Rot. Bonds10

About 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile

5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile (PubChem CID 22393568) has the molecular formula C25H31FN4OS and a molecular weight of 454.62 g/mol. Its IUPAC name is 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
PubChem CID22393568
Molecular FormulaC25H31FN4OS
Molecular Weight454.62 g/mol
Exact Mass454.22
IUPAC Name5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(C#N)s1
InChIInChI=1S/C25H31FN4OS/c1-20(2)25(19-28,24-9-8-23(18-27)32-24)10-3-11-29-12-14-30(15-13-29)16-17-31-22-6-4-21(26)5-7-22/h4-9,20H,3,10-17H2,1-2H3
InChIKeyUZNNCHDSFCJLGM-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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile (CID 22393568) is 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile is CC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccc(C#N)s1.
What is the InChIKey of 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The InChIKey is UZNNCHDSFCJLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4OS/c1-20(2)25(19-28,24-9-8-23(18-27)32-24)10-3-11-29-12-14-30(15-13-29)16-17-31-22-6-4-21(26)5-7-22/h4-9,20H,3,10-17H2,1-2H3.
What are the key properties of 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile?
5-[3-cyano-6-[4-[2-(4-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 5-[3-cyano-6-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 22393568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).