3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase ID: 847909
• Molecular Formular: C17H24N6O2S
• Molecular Mass: 376.47646
• Monoisotopic Mass: 376.16814504
• SMILES: s1c(nnc1CCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)N
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H24N6O2S/c1-23-10-7-14(8-11-23)25-13-4-2-12(3-5-13)20-17(24)19-9-6-15-21-22-16(18)26-15/h2-5,14H,6-11H2,1H3,(H2,18,22)(H2,19,20,24)
• InChIKey: MHNWINHIOCHRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.889854
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3034132
• LogD (pH = 7.4): -0.5677044
• Log P: 0.635244
• Molar Refractivity: 104.5526 cm^3
• Polarizability: 38.398083 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.06
• LOG S: -2.85
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6