1'-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine

• ChemBase ID: 4504
• Molecular Formular: C23H24N2O2S2
• Molecular Mass: 424.57886
• Monoisotopic Mass: 424.12792002
• SMILES: c1cc(cc2C3(COc12)CCN(CC3)C(=O)c1c2c(c(s1)SC)cccc2)CN
• Canonical SMILES: CSc1sc(c2c1cccc2)C(=O)N1CCC2(CC1)COc1c2cc(CN)cc1
• InChI: InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
• InChIKey: VCUDZTCDUDDJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
• IUPAC Traditional name: 1'-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine
• Synonyms: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine

Database IDs

• PubChem SID: 99443319; 160967936
• PubChem CID: 25113123

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7594663
• LogD (pH = 7.4): 1.7174916
• Log P: 3.7449489
• Molar Refractivity: 119.8994 cm^3
• Polarizability: 47.477806 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.7
• LOG S: -5.36
• Solubility (Water): 1.84e-03 g/l

DETAILS

DrugBank - DB06848

Drug information: experimental