1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C20H21N3O5S — CID 90509054

About 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 90509054) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
• PubChem CID: 90509054
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
• SMILES: CC(C)S(=O)(=O)c1ccc(CC(=O)N2CC(c3nc(-c4ccco4)no3)C2)cc1
• InChI: InChI=1S/C20H21N3O5S/c1-13(2)29(25,26)16-7-5-14(6-8-16)10-18(24)23-11-15(12-23)20-21-19(22-28-20)17-4-3-9-27-17/h3-9,13,15H,10-12H2,1-2H3
• InChIKey: CHGVEMWEYFUHKR-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 106.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The IUPAC name of 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 90509054) is 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

What is the SMILES notation for 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The canonical SMILES for 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CC(c3nc(-c4ccco4)no3)C2)cc1.

What is the InChIKey of 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The InChIKey is CHGVEMWEYFUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(2)29(25,26)16-7-5-14(6-8-16)10-18(24)23-11-15(12-23)20-21-19(22-28-20)17-4-3-9-27-17/h3-9,13,15H,10-12H2,1-2H3.

What are the key properties of 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 415.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 90509054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).