N1-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase ID: 589932
• Molecular Formular: C18H26N6O3S
• Molecular Mass: 406.50244
• Monoisotopic Mass: 406.17870972
• SMILES: c1(sc(nn1)CCN(C)C)NC(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: CN(CCc1nnc(s1)NC(=O)N1CCC(CC1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C18H26N6O3S/c1-23(2)8-7-15-21-22-17(28-15)20-18(26)24-9-5-13(6-10-24)16(25)19-12-14-4-3-11-27-14/h3-4,11,13H,5-10,12H2,1-2H3,(H,19,25)(H,20,22,26)
• InChIKey: HTSKKMMLQVFSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N4-(furan-2-ylmethyl)piperidine-1,4-dicarboxamide
• Synonyms: N~1~-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N~4~-(2-furylmethyl)piperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.293563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9743801
• LogD (pH = 7.4): -0.24234995
• Log P: 0.3101987
• Molar Refractivity: 108.869 cm^3
• Polarizability: 40.181324 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.79
• LOG S: -2.8
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 7