N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethoxybenzamide , CAS No.1199215-66-1

CAS: 1199215-66-1 Cat. No.: N957984 Molecular Weight: 308.360

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)C(=O)NCCC2=NN=C(S2)N)OC
• IUPAC Name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dimethoxybenzamide
• InChIKey: MSDUPAXRGJESIN-UHFFFAOYSA-N
• INCHI: 1S/C13H16N4O3S/c1-19-9-5-8(6-10(7-9)20-2)12(18)15-4-3-11-16-17-13(14)21-11/h5-7H,3-4H2,1-2H3,(H2,14,17)(H,15,18)
• Molecular Weight: 308.360

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzamides Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers 2-amino-5-substituted-1,3,4-thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - M-dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Phenol ether - Benzoyl - 2-amino-5-substituted-1,3,4-thiadiazole - Alkyl aryl ether - 2-amino-1,3,4-thiadiazole - Heteroaromatic compound - Azole - Thiadiazole - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Amine - Primary amine - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 308.360 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 308.094 Da
• Monoisotopic Mass: 308.094 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 335.000
• 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