2-[1-(Thiophene-2-carbonyl)piperidin-4-yl]-1,3-benzothiazole , CAS No.478077-38-2

CAS: 478077-38-2 Cat. No.: T1289911 Molecular Weight: 328.46 PubChem CID: 653210

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C2=NC3=CC=CC=C3S2)C(=O)C4=CC=CS4
• IUPAC Name: [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-thiophen-2-ylmethanone
• InChIKey: KFOYFCATJBKIAZ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2OS2/c20-17(15-6-3-11-21-15)19-9-7-12(8-10-19)16-18-13-4-1-2-5-14(13)22-16/h1-6,11-12H,7-10H2
• Isomeric SMILES: C1CN(CCC1C2=NC3=CC=CC=C3S2)C(=O)C4=CC=CS4
• PubChem CID: 653210
• Molecular Weight: 328.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: N-acylpiperidines Thiophene carboxamides 2-heteroaryl carboxamides Benzenoids Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - N-acyl-piperidine - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Thiazole - Azole - Thiophene - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur 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: 328.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 328.07 Da
• Monoisotopic Mass: 328.07 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 411.000
• 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