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

C25H31FN4OS — CID 20800724

IUPAC2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1sccc1C#N
InChIInChI=1S/C25H31FN4OS/c1-20(2)25(19-28,24-21(18-27)7-16-32-24)8-4-9-29-10-12-30(13-11-29)14-15-31-23-6-3-5-22(26)17-23/h3,5-7,16-17,20H,4,8-15H2,1-2H3
InChIKeyDNWAVWQXPHGXLO-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.65
Rot. Bonds10

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

2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile (PubChem CID 20800724) has the molecular formula C25H31FN4OS and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile
PubChem CID20800724
Molecular FormulaC25H31FN4OS
Molecular Weight454.62 g/mol
Exact Mass454.22
IUPAC Name2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1sccc1C#N
InChIInChI=1S/C25H31FN4OS/c1-20(2)25(19-28,24-21(18-27)7-16-32-24)8-4-9-29-10-12-30(13-11-29)14-15-31-23-6-3-5-22(26)17-23/h3,5-7,16-17,20H,4,8-15H2,1-2H3
InChIKeyDNWAVWQXPHGXLO-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 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile (CID 20800724) is 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile is CC(C)C(C#N)(CCCN1CCN(CCOc2cccc(F)c2)CC1)c1sccc1C#N.
What is the InChIKey of 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile?
The InChIKey is DNWAVWQXPHGXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4OS/c1-20(2)25(19-28,24-21(18-27)7-16-32-24)8-4-9-29-10-12-30(13-11-29)14-15-31-23-6-3-5-22(26)17-23/h3,5-7,16-17,20H,4,8-15H2,1-2H3.
What are the key properties of 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile?
2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-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 2-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 20800724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).