1-(4-(Benzothiazol-2-yloxy)benzyl)piperidine-4-carboxylic acid - ≥98% , CAS No.841202-16-2

CAS: 841202-16-2 Cat. No.: B1012361 PubChem CID: 11245596

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3
• IUPAC Name: 1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid
• InChIKey: BUZBVOKDNAZIIM-UHFFFAOYSA-N
• INCHI: 1S/C20H20N2O3S/c23-19(24)15-9-11-22(12-10-15)13-14-5-7-16(8-6-14)25-20-21-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,23,24)
• Isomeric SMILES: C1CN(CCC1C(=O)O)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3
• Alternate CAS: 841202-16-2
• PubChem CID: 11245596
• MeSH Entry Terms: 1-(4-(benzothiazol-2-yloxy)benzyl)piperidine-4-carboxylic acid;JNJ 26993135;JNJ-26993135;JNJ26993135

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Diarylethers Benzothiazoles Piperidinecarboxylic acids Benzylamines Phenol ethers Phenoxy compounds Phenylmethylamines Aralkylamines Heteroaromatic compounds Thiazoles Amino acids Trialkylamines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Diaryl ether - 1,3-benzothiazole - Piperidinecarboxylic acid - Phenoxy compound - Phenol ether - Phenylmethylamine - Benzylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Thiazole - Heteroaromatic compound - Azole - Tertiary aliphatic amine - Tertiary amine - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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: 368.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 368.119 Da
• Monoisotopic Mass: 368.119 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 476.000
• 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