6-phenyl-N-[(1R,2S)-2-phenylcyclopropyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 519508
• Molecular Formular: C21H17N3OS
• Molecular Mass: 359.44418
• Monoisotopic Mass: 359.10923318
• SMILES: n12c(C(=O)N[C@H]3[C@@H](C3)c3ccccc3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H17N3OS/c25-20(22-17-11-16(17)14-7-3-1-4-8-14)19-13-26-21-23-18(12-24(19)21)15-9-5-2-6-10-15/h1-10,12-13,16-17H,11H2,(H,22,25)/t16-,17+/m0/s1
• InChIKey: QRWYCMHWSVSXCC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-N-[(1R,2S)-2-phenylcyclopropyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-phenyl-N-[(1R,2S)-2-phenylcyclopropyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-phenyl-N-[(1R*,2S*)-2-phenylcyclopropyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7833602
• LogD (pH = 7.4): 3.7849648
• Log P: 3.7849853
• Molar Refractivity: 113.907 cm^3
• Polarizability: 40.161068 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.54
• LOG S: -6.91
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 4