5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 331136
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cc3c(non3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)non2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H15N5O2S/c24-17(12-5-6-13-15(11-12)21-25-20-13)22-7-9-23(10-8-22)18-19-14-3-1-2-4-16(14)26-18/h1-6,11H,7-10H2
• InChIKey: VBULKDQYFQVJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.183524
• LogD (pH = 7.4): 3.183971
• Log P: 3.1839767
• Molar Refractivity: 98.0992 cm^3
• Polarizability: 38.460735 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.43
• LOG S: -4.19
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2