N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase ID: 493159
• Molecular Formular: C17H17N3OS2
• Molecular Mass: 343.46638
• Monoisotopic Mass: 343.08130418
• SMILES: n1c(scc1CN(C(=O)Cc1nc(sc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H17N3OS2/c1-12-18-14(10-22-12)8-16(21)20(2)9-15-11-23-17(19-15)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: PDISVWPGKSFYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9071543
• LogD (pH = 7.4): 2.908601
• Log P: 2.9086194
• Molar Refractivity: 102.6587 cm^3
• Polarizability: 36.081753 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: 1.94
• LOG S: -3.36
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5