(2R)-1-(tert-butylamino)-3-[(4-morpholino-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol fumaric acid , CAS No.1820576-27-9

CAS: 1820576-27-9 Cat. No.: R669828 Molecular Weight: 432.5 PubChem CID: 45357167

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: OC(=O)/C=C/C(O)=O.O[C@H](CNC(C)(C)C)COC1C(=NSN=1)N2CCOCC2
• IUPAC Name: (E)-but-2-enedioic acid;(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
• InChIKey: WLRMANUAADYWEA-DKMXUPDOSA-N
• INCHI: 1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m1./s1
• Isomeric SMILES: CC(C)(C)NC[C@H](COC1=NSN=C1N2CCOCC2)O.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 45357167
• Molecular Weight: 432.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Alkyl aryl ethers Unsaturated fatty acids Morpholines Imidolactams Dicarboxylic acids and derivatives Thiadiazoles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Azacyclic compounds Carboxylic acids Dialkylamines Dialkyl ethers Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dialkylarylamine - Alkyl aryl ether - Dicarboxylic acid or derivatives - Morpholine - Oxazinane - Fatty acyl - Fatty acid - Imidolactam - Unsaturated fatty acid - Azole - Heteroaromatic compound - Thiadiazole - 1,2-aminoalcohol - Secondary alcohol - Azacycle - Oxacycle - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Secondary amine - Organoheterocyclic compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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