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

• ChemBase ID: 859304
• Molecular Formular: C21H20N4OS
• Molecular Mass: 376.4747
• Monoisotopic Mass: 376.13578228
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4OS/c1-23-14-16(15-6-2-4-8-18(15)23)20(26)24-10-12-25(13-11-24)21-22-17-7-3-5-9-19(17)27-21/h2-9,14H,10-13H2,1H3
• InChIKey: IIMGCCNPGVOSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.28
• LOG S: -5.0
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 4.155939
• LogD (pH = 7.4): 4.1563864
• Log P: 4.156392
• Molar Refractivity: 108.0056 cm^3
• Polarizability: 42.80148 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0