AG-12286 - ≥98% , CAS No.486414-35-1

CAS: 486414-35-1 Cat. No.: A970489 Molecular Weight: 459.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[C@H](CN(C)C)NC(=O)C1=CC=C(C=C1)NC2=NC(=C(S2)C(=O)C3=C(C=CC=C3F)F)N
• IUPAC Name: 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2R)-1-(dimethylamino)propan-2-yl]benzamide
• InChIKey: KFWFBALDPSVAFT-GFCCVEGCSA-N
• INCHI: 1S/C22H23F2N5O2S/c1-12(11-29(2)3)26-21(31)13-7-9-14(10-8-13)27-22-28-20(25)19(32-22)18(30)17-15(23)5-4-6-16(17)24/h4-10,12H,11,25H2,1-3H3,(H,26,31)(H,27,28)/t12-/m1/s1
• Molecular Weight: 459.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzamides 2,4,5-trisubstituted thiazoles Aniline and substituted anilines Benzoyl derivatives Fluorobenzenes 2-amino-1,3-thiazoles Aryl fluorides Imidolactams Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organofluorides Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Benzamide - Benzoic acid or derivatives - 2,4,5-trisubstituted 1,3-thiazole - Aniline or substituted anilines - Benzoyl - Fluorobenzene - Halobenzene - 1,3-thiazolamine - Aryl fluoride - Aryl halide - 1,3-thiazol-2-amine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Azole - Vinylogous amide - Vinylogous halide - Thiazole - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Primary amine - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 459.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 459.154 Da
• Monoisotopic Mass: 459.154 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 640.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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