N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 618366
• Molecular Formular: C13H22N4O2S
• Molecular Mass: 298.40438
• Monoisotopic Mass: 298.14634696
• SMILES: C(=O)(c1nsnc1)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1nsnc1)C1CCN(CC1)C
• InChI: InChI=1S/C13H22N4O2S/c1-16-7-4-11(5-8-16)17(6-3-9-19-2)13(18)12-10-14-20-15-12/h10-11H,3-9H2,1-2H3
• InChIKey: WDVSGPRGCABFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.07933056
• Molar Refractivity: 80.694 cm^3
• Polarizability: 30.089575 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.641247
• LogD (pH = 7.4): -0.86966395

供应商提供(Chembridge)

• Log P: 1.04
• LOG S: -2.27
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0