N-(4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide , CAS No.697294-72-7

CAS: 697294-72-7 Cat. No.: N933707 Molecular Weight: 342.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(O2)C3=CN=CC=C3
• IUPAC Name: N-(4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• InChIKey: IVRCYHXRMQLYPC-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O3S/c1-22-13-6-4-12(5-7-13)18-14(21)10-24-16-20-19-15(23-16)11-3-2-8-17-9-11/h2-9H,10H2,1H3,(H,18,21)
• Molecular Weight: 342.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Methoxyanilines Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers Pyridines and derivatives 1,3,4-oxadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Methoxyaniline - N-arylamide - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Aryl thioether - Alkylarylthioether - Alkyl aryl ether - Pyridine - Oxadiazole - Heteroaromatic compound - Azole - 1,3,4-oxadiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 342.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 342.079 Da
• Monoisotopic Mass: 342.079 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 407.000
• 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