Denibulin , CAS No.284019-34-7

CAS: 284019-34-7 Cat. No.: D1044215 分子式: C₁₈H₁₉N₅O₃S 分子量: 385.400

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: C[C@@H](C(=O)NC1=CC=C(C=C1)SC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)N
• IUPAC Name: methyl N-[6-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
• InChIKey: GAOHLWCIAJNSEE-JTQLQIEISA-N
• INCHI: 1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
• 分子量: 385.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles
      • Subclass 2-benzimidazolylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzimidazoles
• Subclass: 2-benzimidazolylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzimidazolylcarbamic acid esters
• Alternative Parents: Alpha amino acid amides Alanine and derivatives Diarylthioethers Anilides Thiophenol ethers N-arylamides Imidazoles Heteroaromatic compounds Carbamate esters Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzimidazolylcarbamic acid ester - Alpha-amino acid amide - Alanine or derivatives - Diarylthioether - Alpha-amino acid or derivatives - Anilide - Aryl thioether - N-arylamide - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Carbamic acid ester - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Azacycle - Sulfenyl compound - Carboxylic acid derivative - Thioether - Primary aliphatic amine - Organic oxide - Amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety.
• 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: 385.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 385.121 Da
• Monoisotopic Mass: 385.121 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 529.000
• 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