N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 864776
• Molecular Formular: C15H17N5OS2
• Molecular Mass: 347.45838
• Monoisotopic Mass: 347.08745219
• SMILES: n1c(scc1CN(C(=O)CCCn1ncnc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCCn1cncn1
• InChI: InChI=1S/C15H17N5OS2/c1-19(14(21)5-2-6-20-11-16-10-17-20)8-12-9-23-15(18-12)13-4-3-7-22-13/h3-4,7,9-11H,2,5-6,8H2,1H3
• InChIKey: UUGSIMZKLZDSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6250379
• LogD (pH = 7.4): 1.6253057
• Log P: 1.6253091
• Molar Refractivity: 112.5804 cm^3
• Polarizability: 34.877796 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.67
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7