2-(furan-2-ylmethanesulfinyl)-N-[(2Z)-4-{[3-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]acetamide

• ChemBase ID: 70505
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: C(=O)(CS(=O)Cc1occc1)NC/C=C\COc1c(cccn1)CN1CCCCC1
• Canonical SMILES: O=C(CS(=O)Cc1ccco1)NC/C=C\COc1ncccc1CN1CCCCC1
• InChI: InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-9-7-15-28-20)23-10-2-5-14-29-22-19(8-6-11-24-22)16-25-12-3-1-4-13-25/h2,5-9,11,15H,1,3-4,10,12-14,16-18H2,(H,23,26)/b5-2-
• InChIKey: ZPCZPXJIAUUKEH-DJWKRKHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethanesulfinyl)-N-[(2Z)-4-{[3-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]acetamide
• IUPAC Traditional name: 2-(furan-2-ylmethanesulfinyl)-N-[(2Z)-4-{[3-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl]acetamide
• Synonyms: (Z)-2-((Furan-2-ylmethyl)sulfinyl)-N-(4-((3-(piperidin-1-ylmethyl)pyridin-2-yl)oxy)but-2-en-1-yl)acetamide

Database IDs

• CAS Number: 118288-08-7
• MDL Number: MFCD21607521
• PubChem SID: 162036220
• PubChem CID: 56965762

CALCULATED PROPERTIES

• Acid pKa: 8.868026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2340355
• LogD (pH = 7.4): 0.51207715
• Log P: 0.85967183
• Molar Refractivity: 120.2437 cm^3
• Polarizability: 45.897026 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%