N-[5-(1-naphthylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide , CAS No.327077-97-4

CAS: 327077-97-4 Cat. No.: N999898 Molecular Weight: 350.500

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)C(=O)NC2=NC=C(S2)CC3=CC=CC4=CC=CC=C43
• IUPAC Name: N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
• InChIKey: WJAMFZVSJYMDDT-UHFFFAOYSA-N
• INCHI: 1S/C21H22N2OS/c24-20(16-8-2-1-3-9-16)23-21-22-14-18(25-21)13-17-11-6-10-15-7-4-5-12-19(15)17/h4-7,10-12,14,16H,1-3,8-9,13H2,(H,22,23,24)
• Molecular Weight: 350.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: N-arylamides 2,5-disubstituted thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - N-arylamide - 2,5-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: monocarboxylic acid amide - 1,3-thiazole - naphthalenes

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: 350.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 350.145 Da
• Monoisotopic Mass: 350.145 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 451.000
• 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