N-[7-oxo-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-3-carboxamide

• ChemBase ID: 708300
• Molecular Formular: C26H23N3O3S2
• Molecular Mass: 489.60912
• Monoisotopic Mass: 489.11808361
• SMILES: c12c(nc(s1)NC(=O)c1cscc1)CC(C(=O)N1CCC3(C=Cc4c3cccc4)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccsc1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C26H23N3O3S2/c30-21-14-18(13-20-22(21)34-25(27-20)28-23(31)17-6-12-33-15-17)24(32)29-10-8-26(9-11-29)7-5-16-3-1-2-4-19(16)26/h1-7,12,15,18H,8-11,13-14H2,(H,27,28,31)
• InChIKey: FQSBBGYSCGDFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-oxo-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
• IUPAC Traditional name: N-[7-oxo-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
• Synonyms: N-[7-oxo-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 50.040585 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.801703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7077115
• LogD (pH = 7.4): 3.70755
• Log P: 3.7077138
• Molar Refractivity: 134.4798 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -6.12