1-{[2-(Thiophen-2-yl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-3-carboxylic acid , CAS No.912770-75-3

CAS: 912770-75-3 Cat. No.: T982292 Molecular Weight: 341.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(CN(C1)CC2=C(N=C3N2C=CC=C3)C4=CC=CS4)C(=O)O
• IUPAC Name: 1-[(2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidine-3-carboxylic acid
• InChIKey: LWYNAUZAWMINFZ-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O2S/c22-18(23)13-5-3-8-20(11-13)12-14-17(15-6-4-10-24-15)19-16-7-1-2-9-21(14)16/h1-2,4,6-7,9-10,13H,3,5,8,11-12H2,(H,22,23)
• Molecular Weight: 341.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Piperidinecarboxylic acids Imidazo[1,2-a]pyridines Aralkylamines Pyridines and derivatives N-substituted imidazoles Thiophenes Heteroaromatic compounds Trialkylamines Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Piperidinecarboxylic acid - Imidazo[1,2-a]pyridine - Aralkylamine - N-substituted imidazole - Piperidine - Pyridine - Azole - Imidazole - Thiophene - Heteroaromatic compound - Tertiary amine - Amino acid - Tertiary aliphatic amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 341.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 341.12 Da
• Monoisotopic Mass: 341.12 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 464.000
• 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