N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase ID: 859466
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCc2c(onc2C)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCc1c(C)onc1C
• InChI: InChI=1S/C20H24N4O2S/c1-13-16(14(2)26-23-13)9-10-19(25)21-15-6-5-11-24(12-15)20-22-17-7-3-4-8-18(17)27-20/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,21,25)
• InChIKey: TZEOEJKFSNBJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-(3,5-dimethyl-4-isoxazolyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.367066
• LogD (pH = 7.4): 3.3675718
• Log P: 3.3675783
• Molar Refractivity: 106.1415 cm^3
• Polarizability: 41.066635 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -5.66
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5