N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 712934
• Molecular Formular: C15H14N6O2S2
• Molecular Mass: 374.44066
• Monoisotopic Mass: 374.06196572
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CCc1oc(nn1)c1cscc1
• Canonical SMILES: O=C(NCc1cn2c(n1)sc(n2)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C15H14N6O2S2/c1-9-20-21-7-11(17-15(21)25-9)6-16-12(22)2-3-13-18-19-14(23-13)10-4-5-24-8-10/h4-5,7-8H,2-3,6H2,1H3,(H,16,22)
• InChIKey: CEQGWCDJURFSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8613146
• LogD (pH = 7.4): 0.86299825
• Log P: 0.86301976
• Molar Refractivity: 125.3261 cm^3
• Polarizability: 35.2339 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.24
• LOG S: -4.79
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 6