4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole

C22H20F2N2O2S2 — CID 168877472

About 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 168877472) has the molecular formula C22H20F2N2O2S2 and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 168877472
• Molecular Formula: C22H20F2N2O2S2
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.09
• IUPAC Name: 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1CSSCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
• InChI: InChI=1S/C22H20F2N2O2S2/c1-13-17(14(2)28-26-13)12-30-29-11-15-6-8-16(9-7-15)20-10-27-22(25-20)21-18(23)4-3-5-19(21)24/h3-9,20H,10-12H2,1-2H3
• InChIKey: OEQULAUVERBIJK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 47.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole (CID 168877472) is 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSSCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.

What is the InChIKey of 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is OEQULAUVERBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2S2/c1-13-17(14(2)28-26-13)12-30-29-11-15-6-8-16(9-7-15)20-10-27-22(25-20)21-18(23)4-3-5-19(21)24/h3-9,20H,10-12H2,1-2H3.

What are the key properties of 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole?

4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 446.54 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]methyldisulfanyl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 168877472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).