N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase ID: 527368
• Molecular Formular: C19H19N5OS2
• Molecular Mass: 397.51706
• Monoisotopic Mass: 397.10310225
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2nc3n(c2)ccs3)CCC1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5OS2/c25-17(10-14-12-24-8-9-26-18(24)21-14)20-13-4-3-7-23(11-13)19-22-15-5-1-2-6-16(15)27-19/h1-2,5-6,8-9,12-13H,3-4,7,10-11H2,(H,20,25)
• InChIKey: VJGZQUTWUAMOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.419454
• LogD (pH = 7.4): 3.43321
• Log P: 3.433388
• Molar Refractivity: 117.4397 cm^3
• Polarizability: 41.365997 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -5.9
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4