N-(1,3-benzothiazol-2-yl)pyridine-3-carboxamide , CAS No.121189-78-4

CAS: 121189-78-4 Cat. No.: N668313 Molecular Weight: 255.3

Synonyms

N-(1,3-benzothiazol-2-yl)pyridine-3-carboxamide | N-(1,3-Benzothiazol-2-yl)nicotinamide | Cambridge id 5245667 | Oprea1_050361 | Oprea1_529832 | UWUNYOLFEWOXPK-UHFFFAOYSA-N | DTXSID801291199 | KUC108604N | BDBM50544482 | N-1,3-benzothiazol-2-ylnicotinamid

Storage

Room temperature

Specifications

Synonyms

N-(1, 3-benzothiazol-2-yl)pyridine-3-carboxamide | N-(1, 3-Benzothiazol-2-yl)nicotinamide | Cambridge id 5245667 | Oprea1_050361 | Oprea1_529832 | UWUNYOLFEWOXPK-UHFFFAOYSA-N | DTXSID801291199 | KUC108604N | BDBM50544482 | N-1, 3-benzothiazol-2-ylnicotinamid

Storage

Room temperature

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CN=CC=C3
• IUPAC Name: N-(1,3-benzothiazol-2-yl)pyridine-3-carboxamide
• InChIKey: UWUNYOLFEWOXPK-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3OS/c17-12(9-4-3-7-14-8-9)16-13-15-10-5-1-2-6-11(10)18-13/h1-8H,(H,15,16,17)
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CN=CC=C3
• Molecular Weight: 255.3
• Reaxy-Rn: 6212754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6212754&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Nicotinamides Benzenoids Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

SCD Tchem Acyl-CoA desaturase (1 Activities)

Discover Target: SCD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 255.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 255.047 Da
• Monoisotopic Mass: 255.047 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 313.000
• 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