Filanesib Hydrochloride - ≥99% , CAS No.1385020-40-5

CAS: 1385020-40-5 Cat. No.: F987521 Molecular Weight: 420.483646 PubChem CID: 72942033

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN(C(=O)N1C(SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC.Cl
• IUPAC Name: (2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide;hydrochloride
• InChIKey: CTAIFVHCDONNPS-BDQAORGHSA-N
• INCHI: 1S/C20H22F2N4O2S.ClH/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22;/h3-5,7-10,13H,6,11-12,23H2,1-2H3;1H/t20-;/m0./s1
• Isomeric SMILES: CN(C(=O)N1[C@](SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC.Cl
• PubChem CID: 72942033
• Molecular Weight: 420.483646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Fluorobenzenes Aralkylamines Aryl fluorides Thiadiazolines Semicarbazides Azacyclic compounds Organofluorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylbutylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl fluoride - Thiadiazoline - Semicarbazide - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Primary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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

Chemical and Physical Properties

• Molecular Weight: 456.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 456.12 Da
• Monoisotopic Mass: 456.12 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 605.000
• 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: 2

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