WAY-355344 - ≥95% , CAS No.485334-20-1

CAS: 485334-20-1 Cat. No.: W417496 Fórmula: C₂₁H₂₂N₄OS Peso molecular: 378.5 PubChem CID: 1130296

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

11b-hydroxysteroid dehydrogenase type 1 inhibitor

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Propriedades do produto

ALogP

4.13

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

504760392

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760392

Sorrisos canónicos

CCN1C(=NN=C1SCC(=O)N2CCCC3=CC=CC=C32)C4=CC=CC=C4

IUPAC Name

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

InChIKey

AHXYHSZRKIFPJS-UHFFFAOYSA-N

INCHI

1S/C21H22N4OS/c1-2-24-20(17-10-4-3-5-11-17)22-23-21(24)27-15-19(26)25-14-8-12-16-9-6-7-13-18(16)25/h3-7,9-11,13H,2,8,12,14-15H2,1H3

SMILES isoméricas

CCN1C(=NN=C1SCC(=O)N2CCCC3=CC=CC=C32)C4=CC=CC=C4

PubChem CID

1130296

Peso molecular

378.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Hydroquinolines Alkylarylthioethers Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Tetrahydroquinoline - Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Sulfenyl compound - Thioether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 378.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 378.151 Da
• Monoisotopic Mass: 378.151 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 499.000
• 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