Azd-5099 , CAS No.907543-25-3

CAS: 907543-25-3 Cat. No.: A961915 분자식: C₂₁H₂₇Cl₂N₅O₆S 분자량: 548.400 EC 번호: 682-446-1

Storage

Room temperature

사양

보관 조건

Room temperature

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

CC1=C(C(=C(N1)C(=O)N[C@@H]2CCN(C[C@@H]2OC)C3=NC(=C(S3)C(=O)O)C(=O)N[C@@H](C)COC)Cl)Cl

IUPAC Name

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-1,3-thiazole-5-carboxylic acid

InChIKey

KGZHRAVDXGQUQM-WCQGTBRESA-N

INCHI

1S/C21H27Cl2N5O6S/c1-9(8-33-3)24-19(30)16-17(20(31)32)35-21(27-16)28-6-5-11(12(7-28)34-4)26-18(29)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,30)(H,26,29)(H,31,32)/t9-,11+,12-/m0/s1

분자량

548.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Thiazoles
        • Level5 Thiazolecarboxylic acids and derivatives
          • Level6 Thiazolecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Thiazolecarboxylic acids and derivatives
• Direct Parent: Thiazolecarboxamides
• Alternative Parents: 2,4,5-trisubstituted thiazoles Pyrrole carboxamides 2-heteroaryl carboxamides Dialkylarylamines Substituted pyrroles 2-amino-1,3-thiazoles Piperidines Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Thiazolecarboxamide - Dialkylarylamine - 2-heteroaryl carboxamide - 1,3-thiazol-2-amine - Aryl halide - Aryl chloride - Substituted pyrrole - Piperidine - Vinylogous halide - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide 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

화학 및 물리적 특성

• 분자량: 548.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 547.106 Da
• Monoisotopic Mass: 547.106 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 784.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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