4-(4-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 708826
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1c(NC(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)snc1C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C17H23N5O2S/c1-12-18-15(25-20-12)19-16(23)21-9-10-22(17(2,3)11-21)13-5-7-14(24-4)8-6-13/h5-8H,9-11H2,1-4H3,(H,18,19,20,23)
• InChIKey: ZYDJSGAOYWIQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• Synonyms: 4-(4-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.229854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0904794
• LogD (pH = 7.4): 3.1032832
• Log P: 3.1040766
• Molar Refractivity: 100.5793 cm^3
• Polarizability: 36.81336 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.79
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3