N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]-1,3-thiazol-2-amine , CAS No.307543-54-0

CAS: 307543-54-0 Cat. No.: N965928 Peso molecular: 320.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=CC=CC=C2N1)C(C3=CC=NC=C3)NC4=NC=CS4
• IUPAC Name: N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]-1,3-thiazol-2-amine
• InChIKey: ZHSXKDYZIMWDFM-UHFFFAOYSA-N
• INCHI: 1S/C18H16N4S/c1-12-16(14-4-2-3-5-15(14)21-12)17(13-6-8-19-9-7-13)22-18-20-10-11-23-18/h2-11,17,21H,1H3,(H,20,22)
• Peso molecular: 320.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Substituted pyrroles Pyridines and derivatives Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - 1,3-thiazol-2-amine - Benzenoid - Substituted pyrrole - Pyridine - Heteroaromatic compound - Thiazole - Pyrrole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 320.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 320.11 Da
• Monoisotopic Mass: 320.11 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 387.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1