N-(2H-1,3-benzodioxol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

• ChemBase ID: 480753
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O3S/c1-12-18-14(10-25-12)9-20-4-6-21(7-5-20)17(22)19-13-2-3-15-16(8-13)24-11-23-15/h2-3,8,10H,4-7,9,11H2,1H3,(H,19,22)
• InChIKey: MRHSROSETJURLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.154518
• LogD (pH = 7.4): 1.3791499
• Log P: 1.3829184
• Molar Refractivity: 94.9476 cm^3
• Polarizability: 36.157677 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.04
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3