2,6-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide

• ChemBase ID: 194425
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: C(=S)(NC(=O)c1c(OC)cccc1OC)N1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cccc(c1C(=O)NC(=S)N1CCCCC1c1cccnc1)OC
• InChI: InChI=1S/C20H23N3O3S/c1-25-16-9-5-10-17(26-2)18(16)19(24)22-20(27)23-12-4-3-8-15(23)14-7-6-11-21-13-14/h5-7,9-11,13,15H,3-4,8,12H2,1-2H3,(H,22,24,27)
• InChIKey: YUCKYAMVMGWKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide
• IUPAC Traditional name: 2,6-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide

Database IDs

• PubChem SID: 164250335
• PubChem CID: 4322131

CALCULATED PROPERTIES

• Acid pKa: 13.023311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8491325
• LogD (pH = 7.4): 2.916806
• Log P: 2.917762
• Molar Refractivity: 108.3576 cm^3
• Polarizability: 41.786522 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds