2-[4-(5-chloropyridine-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 527821
• Molecular Formular: C17H15ClN4OS
• Molecular Mass: 358.8452
• Monoisotopic Mass: 358.0655098
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H15ClN4OS/c18-12-5-6-14(19-11-12)16(23)21-7-9-22(10-8-21)17-20-13-3-1-2-4-15(13)24-17/h1-6,11H,7-10H2
• InChIKey: HOMQRACRLDKDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-chloropyridine-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(5-chloropyridine-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(5-chloro-2-pyridinyl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6057236
• LogD (pH = 7.4): 3.606171
• Log P: 3.6061766
• Molar Refractivity: 94.2983 cm^3
• Polarizability: 36.81882 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.6
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2