N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase ID: 398506
• Molecular Formular: C23H23N5O2S
• Molecular Mass: 433.52602
• Monoisotopic Mass: 433.157246
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCc2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2S/c29-20(12-13-21-26-22(27-30-21)16-7-2-1-3-8-16)24-17-9-6-14-28(15-17)23-25-18-10-4-5-11-19(18)31-23/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,24,29)
• InChIKey: KOJHKCFJOAKFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.163133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.809252
• LogD (pH = 7.4): 4.809706
• Log P: 4.809712
• Molar Refractivity: 130.4109 cm^3
• Polarizability: 46.939713 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.06
• LOG S: -6.38
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6