2-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 624721
• Molecular Formular: C16H16N4OS2
• Molecular Mass: 344.45444
• Monoisotopic Mass: 344.07655315
• SMILES: N(c1nccs1)C(=O)C(NCc1c(ncs1)c1ccccc1)C
• Canonical SMILES: O=C(C(NCc1scnc1c1ccccc1)C)Nc1nccs1
• InChI: InChI=1S/C16H16N4OS2/c1-11(15(21)20-16-17-7-8-22-16)18-9-13-14(19-10-23-13)12-5-3-2-4-6-12/h2-8,10-11,18H,9H2,1H3,(H,17,20,21)
• InChIKey: CZYGVKOFCSPNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.585474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0560211
• LogD (pH = 7.4): 2.732803
• Log P: 3.1799948
• Molar Refractivity: 92.6002 cm^3
• Polarizability: 36.518112 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.56
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6