3-(5-Piperidin-4-yl-1,2,4-oxadiazol-3-yl)pyridine , CAS No.849925-01-5

CAS: 849925-01-5 Cat. No.: P1070709 Molecular Weight: 230.27 EC Number: 674-477-4 PubChem CID: 2761146

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNCCC1C2=NC(=NO2)C3=CN=CC=C3
• IUPAC Name: 5-piperidin-4-yl-3-pyridin-3-yl-1,2,4-oxadiazole
• InChIKey: DYVVZZYZACPGHP-UHFFFAOYSA-N
• INCHI: 1S/C12H14N4O/c1-2-10(8-14-5-1)11-15-12(17-16-11)9-3-6-13-7-4-9/h1-2,5,8-9,13H,3-4,6-7H2
• Isomeric SMILES: C1CNCCC1C2=NC(=NO2)C3=CN=CC=C3
• PubChem CID: 2761146
• Molecular Weight: 230.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Pyridines and derivatives Piperidines Heteroaromatic compounds 1,2,4-oxadiazoles Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Piperidine - Pyridine - 1,2,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Secondary aliphatic amine - Oxacycle - Azacycle - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 80-83°
• Molecular Weight: 230.270 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 230.117 Da
• Monoisotopic Mass: 230.117 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 245.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1