2-((2-(4-(2-hydroxyethyl)piperazin-1-yl)-2-oxoethyl)thio)-3-phenylquinazolin-4(3H)-one , CAS No.315695-74-0

CAS: 315695-74-0 Cat. No.: H981385 Molecular Weight: 424.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCO)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4
• IUPAC Name: 2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
• InChIKey: XCGITDOAROOJBQ-UHFFFAOYSA-N
• INCHI: 1S/C22H24N4O3S/c27-15-14-24-10-12-25(13-11-24)20(28)16-30-22-23-19-9-5-4-8-18(19)21(29)26(22)17-6-2-1-3-7-17/h1-9,27H,10-16H2
• Molecular Weight: 424.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Alkylarylthioethers Pyrimidones N-alkylpiperazines Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds 1,2-aminoalcohols Trialkylamines Amino acids and derivatives Lactams Sulfenyl compounds Azacyclic compounds Primary alcohols Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Aryl thioether - Pyrimidone - N-alkylpiperazine - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - 1,4-diazinane - Piperazine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Azacycle - Alkanolamine - Carboxylic acid derivative - Sulfenyl compound - Thioether - Organonitrogen compound - Amine - Alcohol - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Primary alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 424.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 424.157 Da
• Monoisotopic Mass: 424.157 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 644.000
• 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