N-(tert-butyl)-2-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide , CAS No.724438-13-5

CAS: 724438-13-5 Cat. No.: N973630 Molecular Weight: 292.360

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)NC(=O)CSC1=NN=C(O1)C2=CC=NC=C2
• IUPAC Name: N-tert-butyl-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• InChIKey: XNHOKQXBWCRLCK-UHFFFAOYSA-N
• INCHI: 1S/C13H16N4O2S/c1-13(2,3)15-10(18)8-20-12-17-16-11(19-12)9-4-6-14-7-5-9/h4-7H,8H2,1-3H3,(H,15,18)
• Molecular Weight: 292.360

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Pyridines and derivatives Heteroaromatic compounds 1,3,4-oxadiazoles Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Pyridine - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

• Molecular Weight: 292.360 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 292.099 Da
• Monoisotopic Mass: 292.099 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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