3-[4-(1-methyl-1H-indole-6-carbonyl)piperazin-1-yl]-1,2-benzothiazole

• ChemBase ID: 778662
• Molecular Formular: C21H20N4OS
• Molecular Mass: 376.4747
• Monoisotopic Mass: 376.13578228
• SMILES: c1(nsc2c1cccc2)N1CCN(C(=O)c2cc3n(ccc3cc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C21H20N4OS/c1-23-9-8-15-6-7-16(14-18(15)23)21(26)25-12-10-24(11-13-25)20-17-4-2-3-5-19(17)27-22-20/h2-9,14H,10-13H2,1H3
• InChIKey: DLQRYFQOUPETJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-methyl-1H-indole-6-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• IUPAC Traditional name: 3-[4-(1-methylindole-6-carbonyl)piperazin-1-yl]-1,2-benzothiazole
• Synonyms: 3-{4-[(1-methyl-1H-indol-6-yl)carbonyl]-1-piperazinyl}-1,2-benzisothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 2.26
• LOG S: -4.99
• Polar Surface Area: 41.37 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9909348
• LogD (pH = 7.4): 3.991562
• Log P: 3.99157
• Molar Refractivity: 109.9504 cm^3
• Polarizability: 42.7984 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2