Lubeluzole , CAS No.144665-07-6

CAS: 144665-07-6 Cat. No.: L1356216 Molecular Weight: 433.5 EC Number: 806-348-7 PubChem CID: 65998

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN(C1CCN(CC1)CC(COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3
• IUPAC Name: (2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
• InChIKey: OZFSWVOEXHGDES-INIZCTEOSA-N
• INCHI: 1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
• Isomeric SMILES: CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3
• Alternate CAS: 144665-07-6
• PubChem CID: 65998
• MeSH Entry Terms: lubeluzole;R-91154
• Molecular Weight: 433.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Dialkylarylamines Alkyl aryl ethers Fluorobenzenes Piperidines 2-amino-1,3-thiazoles Aryl fluorides Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Hydrocarbon derivatives Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Phenoxy compound - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Thiazole - Azole - Secondary alcohol - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Amine - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Alcohol - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 433.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 433.164 Da
• Monoisotopic Mass: 433.164 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 541.000
• 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