WAY-232897 - 10mM in DMSO , CAS No.149045-58-9

CAS: 149045-58-9 Cat. No.: W421749 Molecular Weight: 325.4 PubChem CID: 825386

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

antitumor activity

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 3.143
• HBD Count: 2
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 528767727
• Canonical Smiles: COC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)CC3=CC=CC=C3
• IUPAC Name: N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
• InChIKey: CBPABUQDOXFEGT-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O2S/c1-22-14-9-7-13(8-10-14)16(21)18-17-20-19-15(23-17)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,20,21)
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)CC3=CC=CC=C3
• PubChem CID: 825386
• Molecular Weight: 325.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Azole - Heteroaromatic compound - Thiadiazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 325.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 325.088 Da
• Monoisotopic Mass: 325.088 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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