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

• ChemBase ID: 775204
• Molecular Formular: C16H15N3OS2
• Molecular Mass: 329.4398
• Monoisotopic Mass: 329.06565412
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(ncs1)C
• Canonical SMILES: CN(C(=O)c1scnc1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H15N3OS2/c1-11-14(22-10-17-11)16(20)19(2)8-13-9-21-15(18-13)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3
• InChIKey: IZGKENLXENLKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6832268
• LogD (pH = 7.4): 2.6833472
• Log P: 2.6833487
• Molar Refractivity: 98.9142 cm^3
• Polarizability: 34.04885 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.23
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4