[8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone

C20H18FN3O5S — CID 146073636

About [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone

[8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone (PubChem CID 146073636) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone
• PubChem CID: 146073636
• Molecular Formula: C20H18FN3O5S
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.10
• IUPAC Name: [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone
• SMILES: O=C(c1ccco1)N1CC2(C1)C(c1nc(Cc3ccccc3F)no1)CCS2(=O)=O
• InChI: InChI=1S/C20H18FN3O5S/c21-15-5-2-1-4-13(15)10-17-22-18(29-23-17)14-7-9-30(26,27)20(14)11-24(12-20)19(25)16-6-3-8-28-16/h1-6,8,14H,7,9-12H2
• InChIKey: OMSTYMXRGGMVCH-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 106.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone?

The IUPAC name of [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone (CID 146073636) is [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone.

What is the SMILES notation for [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone?

The canonical SMILES for [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CC2(C1)C(c1nc(Cc3ccccc3F)no1)CCS2(=O)=O.

What is the InChIKey of [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone?

The InChIKey is OMSTYMXRGGMVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c21-15-5-2-1-4-13(15)10-17-22-18(29-23-17)14-7-9-30(26,27)20(14)11-24(12-20)19(25)16-6-3-8-28-16/h1-6,8,14H,7,9-12H2.

What are the key properties of [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone?

[8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone has a molecular weight of 431.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 146073636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).