1-[5-(4-Chloro-3-nitrobenzoyl)-4-methyl-1,3-thiazol-2-yl]piperidine - ≥95% , CAS No.730976-51-9

CAS: 730976-51-9 Cat. No.: C973937 Molecular Weight: 365.800

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)N2CCCCC2)C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
• IUPAC Name: (4-chloro-3-nitrophenyl)-(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanone
• InChIKey: RKNJEVXITZKGSR-UHFFFAOYSA-N
• INCHI: 1S/C16H16ClN3O3S/c1-10-15(24-16(18-10)19-7-3-2-4-8-19)14(21)11-5-6-12(17)13(9-11)20(22)23/h5-6,9H,2-4,7-8H2,1H3
• Molecular Weight: 365.800

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: Nitrobenzenes 2,4,5-trisubstituted thiazoles Benzoyl derivatives Nitroaromatic compounds Dialkylarylamines Chlorobenzenes Piperidines 2-amino-1,3-thiazoles Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Nitrobenzene - 2,4,5-trisubstituted 1,3-thiazole - Nitroaromatic compound - Benzoyl - Dialkylarylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Piperidine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organoheterocyclic compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - 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: 365.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 365.06 Da
• Monoisotopic Mass: 365.06 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 484.000
• 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