2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile

C12H12N4S — CID 1490910

IUPAC2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnc(N2CCCCC2)s1
InChIInChI=1S/C12H12N4S/c13-7-10(8-14)6-11-9-15-12(17-11)16-4-2-1-3-5-16/h6,9H,1-5H2
InChIKeyHDFXTWNIBWWEJF-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.56
Rot. Bonds2

About 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile

2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile (PubChem CID 1490910) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
PubChem CID1490910
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnc(N2CCCCC2)s1
InChIInChI=1S/C12H12N4S/c13-7-10(8-14)6-11-9-15-12(17-11)16-4-2-1-3-5-16/h6,9H,1-5H2
InChIKeyHDFXTWNIBWWEJF-UHFFFAOYSA-N
XLogP2.56
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.56
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-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile (CID 1490910) is 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cnc(N2CCCCC2)s1.
What is the InChIKey of 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
The InChIKey is HDFXTWNIBWWEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c13-7-10(8-14)6-11-9-15-12(17-11)16-4-2-1-3-5-16/h6,9H,1-5H2.
What are the key properties of 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile?
2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile has a molecular weight of 244.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile is sourced from PubChem (CID 1490910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).