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

• ChemBase ID: 496971
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4OS/c1-19-8-4-6-14(19)16(22)20-9-11-21(12-10-20)17-18-13-5-2-3-7-15(13)23-17/h2-8H,9-12H2,1H3
• InChIKey: ZQSLJRCMMKYZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0570624
• LogD (pH = 7.4): 3.0575097
• Log P: 3.0575154
• Molar Refractivity: 91.5554 cm^3
• Polarizability: 35.28417 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.58
• LOG S: -2.08
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2