N-[1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase ID: 852132
• Molecular Formular: C29H28N4O4S
• Molecular Mass: 528.62202
• Monoisotopic Mass: 528.1831264
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C(c2occc2)C)C)CCC1)c1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C29H28N4O4S/c1-17(24-10-6-14-37-24)31(3)27(34)19-7-5-13-32(16-19)23-9-4-8-21-26(23)29(36)33(28(21)35)20-11-12-25-22(15-20)30-18(2)38-25/h4,6,8-12,14-15,17,19H,5,7,13,16H2,1-3H3
• InChIKey: LEADZPARCBEFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• Synonyms: N-[1-(2-furyl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.016673
• LogD (pH = 7.4): 4.017109
• Log P: 4.0171146
• Molar Refractivity: 145.1949 cm^3
• Polarizability: 55.802727 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.29
• LOG S: -6.67
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 5