N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenoxy)butanamide , CAS No.459418-37-2

CAS: 459418-37-2 Cat. No.: N938177 Molecular Weight: 335.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C1=NN=C(S1)NC(=O)CCCOC2=CC=C(C=C2)OC
• IUPAC Name: 4-(4-methoxyphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
• InChIKey: QWVWHBWSZQGZLD-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O3S/c1-11(2)15-18-19-16(23-15)17-14(20)5-4-10-22-13-8-6-12(21-3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,19,20)
• Molecular Weight: 335.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds N-arylamides Methoxybenzenes 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 - Anisole - N-arylamide - Methoxybenzene - Alkyl aryl ether - 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 oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 335.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 335.13 Da
• Monoisotopic Mass: 335.13 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 362.000
• 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