1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase ID: 566827
• Molecular Formular: C30H30N4O3S
• Molecular Mass: 526.6492
• Monoisotopic Mass: 526.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC=C)CC=C)CCC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1)CC=C
• InChI: InChI=1S/C30H30N4O3S/c1-3-15-32(16-4-2)28(35)22-12-9-17-33(18-22)25-14-8-13-23-27(25)30(37)34(29(23)36)19-26-31-24(20-38-26)21-10-6-5-7-11-21/h3-8,10-11,13-14,20,22H,1-2,9,12,15-19H2
• InChIKey: SEJFPNUTJBBBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: N,N-diallyl-1-{1,3-dioxo-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8465214
• LogD (pH = 7.4): 4.8465776
• Log P: 4.846578
• Molar Refractivity: 150.7212 cm^3
• Polarizability: 57.518238 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.8
• LOG S: -5.77
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 9