3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclopropyl-4-methoxybenzamide , CAS No.1119452-11-7

CAS: 1119452-11-7 Cat. No.: C995213 PubChem CID: 25219270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)NC2CC2)C3=NOC(=N3)CCl
• IUPAC Name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-cyclopropyl-4-methoxybenzamide
• InChIKey: JYTXGDRKJGUTFZ-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClN3O3/c1-20-11-5-2-8(14(19)16-9-3-4-9)6-10(11)13-17-12(7-15)21-18-13/h2,5-6,9H,3-4,7H2,1H3,(H,16,19)
• Isomeric SMILES: COC1=C(C=C(C=C1)C(=O)NC2CC2)C3=NOC(=N3)CCl
• Alternate CAS: 1119452-11-7
• PubChem CID: 25219270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Alkyl halide - Organooxygen compound - Alkyl chloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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

• Molecular Weight: 307.730 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 307.072 Da
• Monoisotopic Mass: 307.072 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 380.000
• 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