Irestatin 9389 - ≥98% , CAS No.626221-47-4

CAS: 626221-47-4 Cat. No.: I1035981 Molecular Weight: 398.43 PubChem CID: 1005519

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CSC(=N1)NC(=O)CSC2=NC3=C(CCC3)C(=C2C#N)C(F)(F)F
• IUPAC Name: 2-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• InChIKey: OQPKODFAFXMGNC-UHFFFAOYSA-N
• INCHI: 1S/C16H13F3N4OS2/c1-8-6-26-15(21-8)23-12(24)7-25-14-10(5-20)13(16(17,18)19)9-3-2-4-11(9)22-14/h6H,2-4,7H2,1H3,(H,21,23,24)
• Isomeric SMILES: CC1=CSC(=N1)NC(=O)CSC2=NC3=C(CCC3)C(=C2C#N)C(F)(F)F
• PubChem CID: 1005519
• Molecular Weight: 398.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Alkylarylthioethers 2,4-disubstituted thiazoles Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl thioether - N-arylamide - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Pyridine - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Thioether - Sulfenyl compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl 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: 398.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 398.048 Da
• Monoisotopic Mass: 398.048 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 582.000
• 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