N-cyclohexyl-2-{[3-(2-thienyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1-hydrazinecarboxamide , CAS No.478259-20-0

CAS: 478259-20-0 Cat. No.: N956638 Molecular Weight: 336.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)NC(=O)NNC(=O)C2CC(=NO2)C3=CC=CS3
• IUPAC Name: 1-cyclohexyl-3-[(3-thiophen-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]urea
• InChIKey: HSRWWMLSYVUYDH-UHFFFAOYSA-N
• INCHI: 1S/C15H20N4O3S/c20-14(12-9-11(19-22-12)13-7-4-8-23-13)17-18-15(21)16-10-5-2-1-3-6-10/h4,7-8,10,12H,1-3,5-6,9H2,(H,17,20)(H2,16,18,21)
• Molecular Weight: 336.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Isoxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Isoxazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazolines
• Alternative Parents: Thiophenes Semicarbazides Hydrazinecarboxamides Heteroaromatic compounds Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Isoxazoline - Semicarbazide - Thiophene - Hydrazinecarboxamide - Heteroaromatic compound - Carboxylic acid hydrazide - Oxacycle - Azacycle - Carboxylic acid derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazolines. These are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms.
• 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: 336.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 336.126 Da
• Monoisotopic Mass: 336.126 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 479.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1