Jtk-853 , CAS No.954389-09-4

CAS: 954389-09-4 Cat. No.: J1009138 PubChem CID: 57519700

Storage

Room temperature

Specifications

保管条件

Room temperature

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: C1CC1C2=NC=C3C(=N2)N=C(S3)N4CCN(C(C4)C(=O)NCC5=CC(=C(C=C5)OC(F)(F)F)F)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F
• IUPAC Name: (2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
• InChIKey: JQLOVYLALGSISI-HXUWFJFHSA-N
• INCHI: 1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1
• 異性体SMILES: C1CC1C2=NC=C3C(=N2)N=C(S3)N4CCN([C@H](C4)C(=O)NCC5=CC(=C(C=C5)OC(F)(F)F)F)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F
• 代替CAS番号: 954389-09-4
• PubChem CID: 57519700
• MeSH用語: JTK-853

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Alpha amino acids and derivatives Trifluoromethylbenzenes Benzenesulfonamides Benzenesulfonyl compounds Piperazine carboxamides Phenoxy compounds Phenol ethers Dialkylarylamines Fluorobenzenes Organosulfonamides Pyrimidines and pyrimidine derivatives Aryl fluorides 2-amino-1,3-thiazoles Sulfonyls Heteroaromatic compounds Secondary carboxylic acid amides Trihalomethanes Azacyclic compounds Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Alpha-amino acid or derivatives - Benzenesulfonamide - Trifluoromethylbenzene - Piperazine-2-carboxamide - Benzenesulfonyl group - Phenol ether - Dialkylarylamine - Phenoxy compound - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Monocyclic benzene moiety - Pyrimidine - 1,3-thiazol-2-amine - Benzenoid - Aryl halide - Aryl fluoride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Thiazole - Heteroaromatic compound - Azole - Trihalomethane - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organonitrogen compound - Alkyl halide - Carbonyl group - Halomethane - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

化学的性質と物理的性質

• 分子量: 704.600 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 8
• Exact Mass: 704.111 Da
• Monoisotopic Mass: 704.111 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 954389-09-4. InChIKey JQLOVYLALGSISI-HXUWFJFHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.