[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 Molecular Weight: 331.86 PubChem CID: 45787152

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1CCN(CC1)CC2=CN=C(S2)Cl
• PubChem CID: 45787152
• Molecular Weight: 331.86

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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