2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile

C26H36N4S2 — CID 20800730

IUPAC2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile
SMILESCC(C)C(C#N)(CCN1CCN(CCC(C#N)(c2cccs2)C(C)C)CC1)c1cccs1
InChIInChI=1S/C26H36N4S2/c1-21(2)25(19-27,23-7-5-17-31-23)9-11-29-13-15-30(16-14-29)12-10-26(20-28,22(3)4)24-8-6-18-32-24/h5-8,17-18,21-22H,9-16H2,1-4H3
InChIKeyWZVNGZDSUFHBOT-UHFFFAOYSA-N
MW468.74 g/mol
LogP5.74
Rot. Bonds10

About 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile

2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile (PubChem CID 20800730) has the molecular formula C26H36N4S2 and a molecular weight of 468.74 g/mol. Its IUPAC name is 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Name2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile
PubChem CID20800730
Molecular FormulaC26H36N4S2
Molecular Weight468.74 g/mol
Exact Mass468.24
IUPAC Name2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile
SMILESCC(C)C(C#N)(CCN1CCN(CCC(C#N)(c2cccs2)C(C)C)CC1)c1cccs1
InChIInChI=1S/C26H36N4S2/c1-21(2)25(19-27,23-7-5-17-31-23)9-11-29-13-15-30(16-14-29)12-10-26(20-28,22(3)4)24-8-6-18-32-24/h5-8,17-18,21-22H,9-16H2,1-4H3
InChIKeyWZVNGZDSUFHBOT-UHFFFAOYSA-N
XLogP5.74
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile?
The IUPAC name of 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile (CID 20800730) is 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile.
What is the SMILES notation for 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile?
The canonical SMILES for 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile is CC(C)C(C#N)(CCN1CCN(CCC(C#N)(c2cccs2)C(C)C)CC1)c1cccs1.
What is the InChIKey of 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile?
The InChIKey is WZVNGZDSUFHBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4S2/c1-21(2)25(19-27,23-7-5-17-31-23)9-11-29-13-15-30(16-14-29)12-10-26(20-28,22(3)4)24-8-6-18-32-24/h5-8,17-18,21-22H,9-16H2,1-4H3.
What are the key properties of 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile?
2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile has a molecular weight of 468.74 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-cyano-4-methyl-3-thiophen-2-ylpentyl)piperazin-1-yl]ethyl]-3-methyl-2-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 20800730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).