3-[({5-[(Cyclopropylamino)carbonyl]-1,2,4-oxadiazol-3-yl}methyl)thio]propanoic acid , CAS No.1119449-70-5

CAS: 1119449-70-5 Cat. No.: C1022431 Peso molecular: 271.3 PubChem CID: 25219314

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC1NC(=O)C2=NC(=NO2)CSCCC(=O)O
• IUPAC Name: 3-[[5-(cyclopropylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
• InChIKey: UZJXHPNMSYMQDN-UHFFFAOYSA-N
• INCHI: 1S/C10H13N3O4S/c14-8(15)3-4-18-5-7-12-10(17-13-7)9(16)11-6-1-2-6/h6H,1-5H2,(H,11,16)(H,14,15)
• Isómeros SMILES: C1CC1NC(=O)C2=NC(=NO2)CSCCC(=O)O
• PubChem CID: 25219314
• Peso molecular: 271.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Heteroaromatic compounds 1,2,4-oxadiazoles Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - 1,2,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Organoheterocyclic compound - Azacycle - Oxacycle - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide 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

Propiedades químicas y físicas

• Peso molecular: 271.300 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 271.063 Da
• Monoisotopic Mass: 271.063 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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