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

• ChemBase ID: 699661
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2noc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N4O2S/c23-17(14-11-15(24-20-14)12-5-6-12)21-7-9-22(10-8-21)18-19-13-3-1-2-4-16(13)25-18/h1-4,11-12H,5-10H2
• InChIKey: OOCLGBWBYRTTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2072277
• LogD (pH = 7.4): 3.2076747
• Log P: 3.2076805
• Molar Refractivity: 95.4355 cm^3
• Polarizability: 36.544662 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: 0.87
• LOG S: -2.53
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3