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

C25H31N5S2 — CID 20800810

IUPAC5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile
SMILES[C-]#[N+]c1ccc(C(C#N)(CCCN2CCN(CCCc3ccc(C#N)s3)CC2)C(C)C)s1
InChIInChI=1S/C25H31N5S2/c1-20(2)25(19-27,23-9-10-24(28-3)32-23)11-5-13-30-16-14-29(15-17-30)12-4-6-21-7-8-22(18-26)31-21/h7-10,20H,4-6,11-17H2,1-2H3
InChIKeyUIAOPABXFZLGLH-UHFFFAOYSA-N
MW465.69 g/mol
LogP5.68
Rot. Bonds10

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

5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile (PubChem CID 20800810) 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-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile
PubChem CID20800810
Molecular FormulaC25H31N5S2
Molecular Weight465.69 g/mol
Exact Mass465.20
IUPAC Name5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile
SMILES[C-]#[N+]c1ccc(C(C#N)(CCCN2CCN(CCCc3ccc(C#N)s3)CC2)C(C)C)s1
InChIInChI=1S/C25H31N5S2/c1-20(2)25(19-27,23-9-10-24(28-3)32-23)11-5-13-30-16-14-29(15-17-30)12-4-6-21-7-8-22(18-26)31-21/h7-10,20H,4-6,11-17H2,1-2H3
InChIKeyUIAOPABXFZLGLH-UHFFFAOYSA-N
XLogP5.68
TPSA58.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile (CID 20800810) is 5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile is [C-]#[N+]c1ccc(C(C#N)(CCCN2CCN(CCCc3ccc(C#N)s3)CC2)C(C)C)s1.
What is the InChIKey of 5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile?
The InChIKey is UIAOPABXFZLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5S2/c1-20(2)25(19-27,23-9-10-24(28-3)32-23)11-5-13-30-16-14-29(15-17-30)12-4-6-21-7-8-22(18-26)31-21/h7-10,20H,4-6,11-17H2,1-2H3.
What are the key properties of 5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile?
5-[3-[4-[4-cyano-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile has a molecular weight of 465.69 g/mol, XLogP of 5.68, 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-4-(5-isocyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile is sourced from PubChem (CID 20800810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).