2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile

C24H32N4S2 — CID 20800747

IUPAC2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile
SMILES[C-]#[N+]c1ccc(C(C#N)(CCCN2CCN(CCCc3cccs3)CC2)C(C)C)s1
InChIInChI=1S/C24H32N4S2/c1-20(2)24(19-25,22-9-10-23(26-3)30-22)11-6-13-28-16-14-27(15-17-28)12-4-7-21-8-5-18-29-21/h5,8-10,18,20H,4,6-7,11-17H2,1-2H3
InChIKeyOZTKTHGJHWDYFE-UHFFFAOYSA-N
MW440.68 g/mol
LogP5.81
Rot. Bonds10

About 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile

2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile (PubChem CID 20800747) has the molecular formula C24H32N4S2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile
PubChem CID20800747
Molecular FormulaC24H32N4S2
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Name2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile
SMILES[C-]#[N+]c1ccc(C(C#N)(CCCN2CCN(CCCc3cccs3)CC2)C(C)C)s1
InChIInChI=1S/C24H32N4S2/c1-20(2)24(19-25,22-9-10-23(26-3)30-22)11-6-13-28-16-14-27(15-17-28)12-4-7-21-8-5-18-29-21/h5,8-10,18,20H,4,6-7,11-17H2,1-2H3
InChIKeyOZTKTHGJHWDYFE-UHFFFAOYSA-N
XLogP5.81
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile?
The IUPAC name of 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile (CID 20800747) is 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile.
What is the SMILES notation for 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile?
The canonical SMILES for 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile is [C-]#[N+]c1ccc(C(C#N)(CCCN2CCN(CCCc3cccs3)CC2)C(C)C)s1.
What is the InChIKey of 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile?
The InChIKey is OZTKTHGJHWDYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4S2/c1-20(2)24(19-25,22-9-10-23(26-3)30-22)11-6-13-28-16-14-27(15-17-28)12-4-7-21-8-5-18-29-21/h5,8-10,18,20H,4,6-7,11-17H2,1-2H3.
What are the key properties of 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile?
2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile has a molecular weight of 440.68 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-5-[4-(3-thiophen-2-ylpropyl)piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 20800747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).