2-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}-1,3-benzothiazole

• ChemBase ID: 546634
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2noc(c2)C(C)C)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-12(2)15-11-14(20-24-15)17(23)21-7-9-22(10-8-21)18-19-13-5-3-4-6-16(13)25-18/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: VTAYYNRLHUUDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(5-isopropyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(5-isopropyl-3-isoxazolyl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6709535
• LogD (pH = 7.4): 3.6714005
• Log P: 3.6714063
• Molar Refractivity: 97.2377 cm^3
• Polarizability: 37.266068 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.79
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3