ethyl 4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 571316
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n1c(sc2c1cc(C(=O)N1CCN(C(=O)OCC)CC1)cc2)N
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C15H18N4O3S/c1-2-22-15(21)19-7-5-18(6-8-19)13(20)10-3-4-12-11(9-10)17-14(16)23-12/h3-4,9H,2,5-8H2,1H3,(H2,16,17)
• InChIKey: GMIOCFLVYKZCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-amino-1,3-benzothiazole-5-carbonyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.231977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3112093
• LogD (pH = 7.4): 1.3168291
• Log P: 1.3169012
• Molar Refractivity: 86.8677 cm^3
• Polarizability: 33.69561 Å^3
• Polar Surface Area: 88.76 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: 2.0
• LOG S: -4.39
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 1