5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile

C25H31N5S2 — CID 10276667

IUPAC5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCCc2ccc(C#N)s2)CC1)c1ccc(C#N)s1
InChIInChI=1S/C25H31N5S2/c1-20(2)25(19-28,24-9-8-23(18-27)32-24)10-4-12-30-15-13-29(14-16-30)11-3-5-21-6-7-22(17-26)31-21/h6-9,20H,3-5,10-16H2,1-2H3
InChIKeyIVQCKGULTRNTMC-UHFFFAOYSA-N
MW465.69 g/mol
LogP5.00
Rot. Bonds10

About 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile

5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile (PubChem CID 10276667) has the molecular formula C25H31N5S2 and a molecular weight of 465.69 g/mol. Its IUPAC name is 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile
PubChem CID10276667
Molecular FormulaC25H31N5S2
Molecular Weight465.69 g/mol
Exact Mass465.20
IUPAC Name5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCCc2ccc(C#N)s2)CC1)c1ccc(C#N)s1
InChIInChI=1S/C25H31N5S2/c1-20(2)25(19-28,24-9-8-23(18-27)32-24)10-4-12-30-15-13-29(14-16-30)11-3-5-21-6-7-22(17-26)31-21/h6-9,20H,3-5,10-16H2,1-2H3
InChIKeyIVQCKGULTRNTMC-UHFFFAOYSA-N
XLogP5.00
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile (CID 10276667) is 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile is CC(C)C(C#N)(CCCN1CCN(CCCc2ccc(C#N)s2)CC1)c1ccc(C#N)s1.
What is the InChIKey of 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The InChIKey is IVQCKGULTRNTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5S2/c1-20(2)25(19-28,24-9-8-23(18-27)32-24)10-4-12-30-15-13-29(14-16-30)11-3-5-21-6-7-22(17-26)31-21/h6-9,20H,3-5,10-16H2,1-2H3.
What are the key properties of 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile?
5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile has a molecular weight of 465.69 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile is sourced from PubChem (CID 10276667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).