N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 386321
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C16H20N4O2S2/c1-19(2)9-12-3-4-13(22-12)11-23-7-5-17-15(21)14-10-20-6-8-24-16(20)18-14/h3-4,6,8,10H,5,7,9,11H2,1-2H3,(H,17,21)
• InChIKey: GSWWXXGHVICYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1005213
• LogD (pH = 7.4): 0.6698011
• Log P: 1.4322188
• Molar Refractivity: 109.8683 cm^3
• Polarizability: 36.950947 Å^3
• Polar Surface Area: 62.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.32
• Polar Surface Area: 62.78 Å^2
• Rotatable Bonds: 8