N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 845634
• Molecular Formular: C23H25N5O2S
• Molecular Mass: 435.5419
• Monoisotopic Mass: 435.17289607
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2cc(N3C(=O)NCC3)c(cc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H25N5O2S/c1-15-8-9-16(13-19(15)28-12-10-24-22(28)30)21(29)25-17-5-4-11-27(14-17)23-26-18-6-2-3-7-20(18)31-23/h2-3,6-9,13,17H,4-5,10-12,14H2,1H3,(H,24,30)(H,25,29)
• InChIKey: VSLJSZNHLRDRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.580712
• LogD (pH = 7.4): 3.581165
• Log P: 3.5811708
• Molar Refractivity: 120.9304 cm^3
• Polarizability: 46.548435 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.63
• LOG S: -7.12
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4