[1-(2-Chloro-thiazol-5-ylmethyl)-piperidin-4-yl]-carbamic acid tert-butyl ester , CAS No.939986-54-6

CAS: 939986-54-6 Cat. No.: C986801 Peso molecular: 331.86 PubChem CID: 45787152

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1CCN(CC1)CC2=CN=C(S2)Cl
• IUPAC Name: tert-butyl N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-4-yl]carbamate
• InChIKey: YXZZBHAUQUREIP-UHFFFAOYSA-N
• INCHI: 1S/C14H22ClN3O2S/c1-14(2,3)20-13(19)17-10-4-6-18(7-5-10)9-11-8-16-12(15)21-11/h8,10H,4-7,9H2,1-3H3,(H,17,19)
• Isómeros SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)CC2=CN=C(S2)Cl
• PubChem CID: 45787152
• Peso molecular: 331.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiazoles
• Alternative Parents: Aralkylamines Piperidines Aryl chlorides Heteroaromatic compounds Carbamate esters Trialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted 1,3-thiazole - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only.
• 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

Propiedades químicas y físicas

• Peso molecular: 331.900 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 331.112 Da
• Monoisotopic Mass: 331.112 Da
• Topological Polar Surface Area: 82.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• 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