4-(5-Amino-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)pyrrolidin-2-one , CAS No.887041-78-3

CAS: 887041-78-3 Cat. No.: A1032341 Molecular Weight: 290.340

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2CC(CC2=O)C3=NN=C(S3)N
• IUPAC Name: 4-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)pyrrolidin-2-one
• InChIKey: JNDCHLDGKPOSPN-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4O2S/c1-19-10-4-2-9(3-5-10)17-7-8(6-11(17)18)12-15-16-13(14)20-12/h2-5,8H,6-7H2,1H3,(H2,14,16)
• Molecular Weight: 290.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles 2-amino-5-substituted-1,3,4-thiadiazoles Alkyl aryl ethers Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Amino acids and derivatives Lactams Azacyclic compounds Organic oxides Primary amines Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 2-amino-5-substituted-1,3,4-thiadiazole - Monocyclic benzene moiety - 2-amino-1,3,4-thiadiazole - Benzenoid - Pyrrolidone - 2-pyrrolidone - Heteroaromatic compound - Azole - Pyrrole - Thiadiazole - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 290.340 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 290.084 Da
• Monoisotopic Mass: 290.084 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 362.000
• 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