N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 629599
• Molecular Formular: C13H11N3O2S2
• Molecular Mass: 305.37534
• Monoisotopic Mass: 305.02926861
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N(Cc1ccno1)C
• InChI: InChI=1S/C13H11N3O2S2/c1-16(7-9-4-5-14-18-9)13(17)10-8-20-12(15-10)11-3-2-6-19-11/h2-6,8H,7H2,1H3
• InChIKey: RQBMOCCIRFQVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(5-isoxazolylmethyl)-N-methyl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.02
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.7

JChem

• Molar Refractivity: 87.6898 cm^3
• Polarizability: 29.248419 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.126819
• LogD (pH = 7.4): 2.1268194
• Log P: 2.1268194