N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-4-o-tolyloxy-butyramide , CAS No.329227-43-2

CAS: 329227-43-2 Cat. No.: N967936 Peso molecular: 319.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CC=C1OCCCC(=O)NC2=NN=C(S2)C(C)C
• IUPAC Name: 4-(2-methylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
• InChIKey: QZPBIXAGEMCWGH-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O2S/c1-11(2)15-18-19-16(22-15)17-14(20)9-6-10-21-13-8-5-4-7-12(13)3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,17,19,20)
• Peso molecular: 319.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds N-arylamides Toluenes Alkyl aryl ethers Fatty amides Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Azole - Thiadiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 319.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 319.135 Da
• Monoisotopic Mass: 319.135 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 354.000
• 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