N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 861305
• Molecular Formular: C19H22N4O2S2
• Molecular Mass: 402.53358
• Monoisotopic Mass: 402.11841796
• SMILES: c1(nsnc1)C(=O)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1nsnc1)C
• InChI: InChI=1S/C19H22N4O2S2/c1-14(9-20-19(24)18-10-21-27-22-18)25-17-5-3-4-15(8-17)11-23(2)12-16-6-7-26-13-16/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,20,24)
• InChIKey: UQCKNSPDXBTFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.518902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74795294
• LogD (pH = 7.4): 2.520665
• Log P: 3.3228006
• Molar Refractivity: 109.6694 cm^3
• Polarizability: 41.236427 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -3.71
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 9