N-(5-chloro-2-pyridyl)-N'-[(1S,2S,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide , CAS No.1255529-27-1

CAS: 1255529-27-1 Cat. No.: N669759 Molecular Weight: 548.1 PubChem CID: 49822305

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 1.4

Names and Identifiers

• Canonical Smiles: ClC1C=NC(=CC=1)NC(=O)C(=O)N[C@]2([H])[C@](NC(=O)C3=NC4=C(CN(C)CC4)S3)([H])C[C@](C(=O)N(C)C)([H])CC2
• IUPAC Name: N'-(5-chloropyridin-2-yl)-N-[(1S,2S,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
• InChIKey: HGVDHZBSSITLCT-QRTARXTBSA-N
• INCHI: 1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17-/m0/s1
• Isomeric SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)N[C@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
• Alternate CAS: 1255529-27-1
• PubChem CID: 49822305
• Molecular Weight: 548.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Alpha amino acid amides 2-heteroaryl carboxamides Thiazolecarboxamides N-arylamides Aralkylamines Aryl chlorides Imidolactams Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Gamma amino acid or derivatives - Alpha-amino acid or derivatives - 2-heteroaryl carboxamide - N-arylamide - Thiazolecarboxylic acid or derivatives - Thiazolecarboxamide - Aralkylamine - Aryl chloride - Aryl halide - Imidolactam - Pyridine - Heteroaromatic compound - Azole - Thiazole - Tertiary carboxylic acid amide - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon 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: 548.100 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 547.177 Da
• Monoisotopic Mass: 547.177 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 880.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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