Autogramin-2 - ≥99% , CAS No.2375541-45-8

CAS: 2375541-45-8 Cat. No.: A958310 Molecular Weight: 417.5 PubChem CID: 36765911

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)OC1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)CN(CC3)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 2-[(4-propan-2-yloxybenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• InChIKey: PNSFNXURLSDVRV-UHFFFAOYSA-N
• INCHI: 1S/C21H27N3O4S/c1-13(2)27-15-8-6-14(7-9-15)18(25)23-19-22-16-10-11-24(12-17(16)29-19)20(26)28-21(3,4)5/h6-9,13H,10-12H2,1-5H3,(H,22,23,25)
• Isomeric SMILES: CC(C)OC1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)CN(CC3)C(=O)OC(C)(C)C
• PubChem CID: 36765911
• Molecular Weight: 417.5

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 Phenol ethers Benzoyl derivatives 2,4,5-trisubstituted thiazoles Alkyl aryl ethers Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Carboxylic acid amides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Phenoxy compound - Phenol ether - Benzoyl - 2,4,5-trisubstituted 1,3-thiazole - Alkyl aryl ether - Heteroaromatic compound - Carbamic acid ester - Thiazole - Azole - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic 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

• Molecular Weight: 417.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 417.172 Da
• Monoisotopic Mass: 417.172 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 587.000
• 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