N-(4-chlorophenyl)-2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]acetamide - ≥90% , CAS No.723748-43-4

CAS: 723748-43-4 Cat. No.: N981195 Molecular Weight: 384.89 PubChem CID: 666682

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN2CCC1C3=C2C=C(C(=N3)SCC(=O)NC4=CC=C(C=C4)Cl)C#N
• IUPAC Name: N-(4-chlorophenyl)-2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
• InChIKey: POSSWFZBBZCNKG-UHFFFAOYSA-N
• INCHI: 1S/C19H17ClN4OS/c20-14-1-3-15(4-2-14)22-17(25)11-26-19-13(10-21)9-16-18(23-19)12-5-7-24(16)8-6-12/h1-4,9,12H,5-8,11H2,(H,22,25)
• Isomeric SMILES: C1CN2CCC1C3=C2C=C(C(=N3)SCC(=O)NC4=CC=C(C=C4)Cl)C#N
• PubChem CID: 666682
• Molecular Weight: 384.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Anilides N-arylamides Dialkylarylamines Alkylarylthioethers Aralkylamines Chlorobenzenes Pyridines and derivatives Piperidines Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Nitriles Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Anilide - Aryl thioether - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Chlorobenzene - Halobenzene - Alkylarylthioether - Aralkylamine - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Piperidine - Pyridine - Aryl halide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Carbonitrile - Sulfenyl compound - Thioether - Nitrile - Carboxylic acid derivative - Organopnictogen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen 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

Chemical and Physical Properties

• Molecular Weight: 384.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 384.081 Da
• Monoisotopic Mass: 384.081 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 565.000
• 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