N-(6-(piperidin-1-ylsulfonyl)benzo[d]thiazol-2-yl)butyramide - ≥98% , CAS No.708216-24-4

CAS: 708216-24-4 Cat. No.: N934454 Peso molecular: 367.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCC(=O)NC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N3CCCCC3
• IUPAC Name: N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
• InChIKey: VDKXNOUYGDWBJN-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O3S2/c1-2-6-15(20)18-16-17-13-8-7-12(11-14(13)23-16)24(21,22)19-9-4-3-5-10-19/h7-8,11H,2-6,9-10H2,1H3,(H,17,18,20)
• Peso molecular: 367.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: N-arylamides Piperidines Organosulfonamides Fatty amides Benzenoids Thiazoles Sulfonyls Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - N-arylamide - Fatty amide - Piperidine - Organosulfonic acid amide - Benzenoid - Fatty acyl - Heteroaromatic compound - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 367.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 367.102 Da
• Monoisotopic Mass: 367.102 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 543.000
• 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