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

• ChemBase ID: 480544
• Molecular Formular: C17H16ClN5OS
• Molecular Mass: 373.85984
• Monoisotopic Mass: 373.07640884
• SMILES: n1c(sc2c1cc(C(=O)N1CCN(c3ncc(cc3)Cl)CC1)cc2)N
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C17H16ClN5OS/c18-12-2-4-15(20-10-12)22-5-7-23(8-6-22)16(24)11-1-3-14-13(9-11)21-17(19)25-14/h1-4,9-10H,5-8H2,(H2,19,21)
• InChIKey: UYNACYPEAVTNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.231977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9479544
• LogD (pH = 7.4): 2.985364
• Log P: 2.9858577
• Molar Refractivity: 99.6842 cm^3
• Polarizability: 37.95144 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -5.35
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2