1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one

C20H25N3O4S — CID 146066450

About 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one

1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one (PubChem CID 146066450) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one
• PubChem CID: 146066450
• Molecular Formula: C20H25N3O4S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.16
• IUPAC Name: 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one
• SMILES: CCC(CC)C(=O)N1CC2(C1)C(c1nc(-c3ccccc3)no1)CCS2(=O)=O
• InChI: InChI=1S/C20H25N3O4S/c1-3-14(4-2)19(24)23-12-20(13-23)16(10-11-28(20,25)26)18-21-17(22-27-18)15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3
• InChIKey: JNCZJRQCVFRFMZ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 93.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one?

The IUPAC name of 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one (CID 146066450) is 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one.

What is the SMILES notation for 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one?

The canonical SMILES for 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CC2(C1)C(c1nc(-c3ccccc3)no1)CCS2(=O)=O.

What is the InChIKey of 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one?

The InChIKey is JNCZJRQCVFRFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-14(4-2)19(24)23-12-20(13-23)16(10-11-28(20,25)26)18-21-17(22-27-18)15-8-6-5-7-9-15/h5-9,14,16H,3-4,10-13H2,1-2H3.

What are the key properties of 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one?

1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one has a molecular weight of 403.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 146066450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).