1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one

C23H22ClFN4O4S — CID 144948219

About 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one

1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 144948219) has the molecular formula C23H22ClFN4O4S and a molecular weight of 504.97 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one
• PubChem CID: 144948219
• Molecular Formula: C23H22ClFN4O4S
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.10
• IUPAC Name: 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one
• SMILES: CS(=O)N1CC(c2noc(-c3ccc(CN4CCCC4=O)c(Oc4ccc(Cl)c(F)c4)c3)n2)C1
• InChI: InChI=1S/C23H22ClFN4O4S/c1-34(31)29-12-16(13-29)22-26-23(33-27-22)14-4-5-15(11-28-8-2-3-21(28)30)20(9-14)32-17-6-7-18(24)19(25)10-17/h4-7,9-10,16H,2-3,8,11-13H2,1H3
• InChIKey: MJYCGQCEXCMVJN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 88.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one (CID 144948219) is 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one is CS(=O)N1CC(c2noc(-c3ccc(CN4CCCC4=O)c(Oc4ccc(Cl)c(F)c4)c3)n2)C1.

What is the InChIKey of 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one?

The InChIKey is MJYCGQCEXCMVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O4S/c1-34(31)29-12-16(13-29)22-26-23(33-27-22)14-4-5-15(11-28-8-2-3-21(28)30)20(9-14)32-17-6-7-18(24)19(25)10-17/h4-7,9-10,16H,2-3,8,11-13H2,1H3.

What are the key properties of 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one?

1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 504.97 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-chloro-3-fluorophenoxy)-4-[3-(1-methylsulfinylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 144948219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).