2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile

C18H17N3S2 — CID 135005706

IUPAC2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile
SMILESN#CC(C#N)=CCc1ccc(-c2ccc(N3CCCCC3)s2)s1
InChIInChI=1S/C18H17N3S2/c19-12-14(13-20)4-5-15-6-7-16(22-15)17-8-9-18(23-17)21-10-2-1-3-11-21/h4,6-9H,1-3,5,10-11H2
InChIKeyDVTDTLMSUFOWFL-UHFFFAOYSA-N
MW339.49 g/mol
LogP4.98
Rot. Bonds4

About 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile

2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile (PubChem CID 135005706) has the molecular formula C18H17N3S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile
PubChem CID135005706
Molecular FormulaC18H17N3S2
Molecular Weight339.49 g/mol
Exact Mass339.09
IUPAC Name2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile
SMILESN#CC(C#N)=CCc1ccc(-c2ccc(N3CCCCC3)s2)s1
InChIInChI=1S/C18H17N3S2/c19-12-14(13-20)4-5-15-6-7-16(22-15)17-8-9-18(23-17)21-10-2-1-3-11-21/h4,6-9H,1-3,5,10-11H2
InChIKeyDVTDTLMSUFOWFL-UHFFFAOYSA-N
XLogP4.98
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile?
The IUPAC name of 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile (CID 135005706) is 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile is N#CC(C#N)=CCc1ccc(-c2ccc(N3CCCCC3)s2)s1.
What is the InChIKey of 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile?
The InChIKey is DVTDTLMSUFOWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S2/c19-12-14(13-20)4-5-15-6-7-16(22-15)17-8-9-18(23-17)21-10-2-1-3-11-21/h4,6-9H,1-3,5,10-11H2.
What are the key properties of 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile?
2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile has a molecular weight of 339.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(5-piperidin-1-ylthiophen-2-yl)thiophen-2-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 135005706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).