Autogramin-2 - ≥99% , CAS No.2375541-45-8

CAS: 2375541-45-8 Cat. No.: A958310 Fórmula: C₂₁H₂₇N₃O₄S Peso molecular: 417.5 PubChem CID: 36765911

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificações e pureza

≥99%

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.

Tipo de ação

INHIBITOR

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: CC(C)OC1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)CN(CC3)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 2-[(4-propan-2-yloxybenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• InChIKey: PNSFNXURLSDVRV-UHFFFAOYSA-N
• INCHI: 1S/C21H27N3O4S/c1-13(2)27-15-8-6-14(7-9-15)18(25)23-19-22-16-10-11-24(12-17(16)29-19)20(26)28-21(3,4)5/h6-9,13H,10-12H2,1-5H3,(H,22,23,25)
• SMILES isoméricas: CC(C)OC1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)CN(CC3)C(=O)OC(C)(C)C
• PubChem CID: 36765911
• Peso molecular: 417.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives 2,4,5-trisubstituted thiazoles Alkyl aryl ethers Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Carboxylic acid amides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Phenoxy compound - Phenol ether - Benzoyl - 2,4,5-trisubstituted 1,3-thiazole - Alkyl aryl ether - Heteroaromatic compound - Carbamic acid ester - Thiazole - Azole - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene 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

Propriedades químicas e físicas

• Peso molecular: 417.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 417.172 Da
• Monoisotopic Mass: 417.172 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 587.000
• 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