N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(1,3-benzoxazol-2-yl)piperidin-4-amine

• ChemBase ID: 744082
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NC(c2sc(nn2)N)C)CC1
• Canonical SMILES: Nc1nnc(s1)C(NC1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C16H20N6OS/c1-10(14-20-21-15(17)24-14)18-11-6-8-22(9-7-11)16-19-12-4-2-3-5-13(12)23-16/h2-5,10-11,18H,6-9H2,1H3,(H2,17,21)
• InChIKey: DFOSLYATMNEVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(1,3-benzoxazol-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(1,3-benzoxazol-2-yl)piperidin-4-amine
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(1,3-benzoxazol-2-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.123551
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.42392474
• LogD (pH = 7.4): 1.2682166
• Log P: 1.7526914
• Molar Refractivity: 94.7198 cm^3
• Polarizability: 36.295826 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -2.45
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4