N-methyl-2-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 399778
• Molecular Formular: C13H17N3OS2
• Molecular Mass: 295.42358
• Monoisotopic Mass: 295.08130418
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)nc(sc1)CCC
• Canonical SMILES: CN(C(=O)c1csc(n1)CCC)C(c1cncs1)C
• InChI: InChI=1S/C13H17N3OS2/c1-4-5-12-15-10(7-18-12)13(17)16(3)9(2)11-6-14-8-19-11/h6-9H,4-5H2,1-3H3
• InChIKey: CRTUAZHCLYWABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-methyl-2-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-methyl-2-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5162623
• LogD (pH = 7.4): 2.51633
• Log P: 2.516331
• Molar Refractivity: 77.4587 cm^3
• Polarizability: 29.34849 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.73
• LOG S: -1.98
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5