5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile

C24H32N4S2 — CID 22393620

IUPAC5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCCc2ccc(C#N)s2)CC1)c1cccs1
InChIInChI=1S/C24H32N4S2/c1-20(2)24(19-26,23-7-4-17-29-23)10-5-12-28-15-13-27(14-16-28)11-3-6-21-8-9-22(18-25)30-21/h4,7-9,17,20H,3,5-6,10-16H2,1-2H3
InChIKeyHJFDOCQYSCYRQS-UHFFFAOYSA-N
MW440.68 g/mol
LogP5.13
Rot. Bonds10

About 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile

5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile (PubChem CID 22393620) has the molecular formula C24H32N4S2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile
PubChem CID22393620
Molecular FormulaC24H32N4S2
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Name5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCCc2ccc(C#N)s2)CC1)c1cccs1
InChIInChI=1S/C24H32N4S2/c1-20(2)24(19-26,23-7-4-17-29-23)10-5-12-28-15-13-27(14-16-28)11-3-6-21-8-9-22(18-25)30-21/h4,7-9,17,20H,3,5-6,10-16H2,1-2H3
InChIKeyHJFDOCQYSCYRQS-UHFFFAOYSA-N
XLogP5.13
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile (CID 22393620) is 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile is CC(C)C(C#N)(CCCN1CCN(CCCc2ccc(C#N)s2)CC1)c1cccs1.
What is the InChIKey of 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The InChIKey is HJFDOCQYSCYRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4S2/c1-20(2)24(19-26,23-7-4-17-29-23)10-5-12-28-15-13-27(14-16-28)11-3-6-21-8-9-22(18-25)30-21/h4,7-9,17,20H,3,5-6,10-16H2,1-2H3.
What are the key properties of 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile?
5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile has a molecular weight of 440.68 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-cyano-5-methyl-4-thiophen-2-ylhexyl)piperazin-1-yl]propyl]thiophene-2-carbonitrile is sourced from PubChem (CID 22393620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).