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

C23H23N3O5S — CID 146066446

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

1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 146066446) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 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-(4-methoxyphenyl)ethanone.

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-(4-methoxyphenyl)ethanone
• PubChem CID: 146066446
• Molecular Formula: C23H23N3O5S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.14
• 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-(4-methoxyphenyl)ethanone
• SMILES: COc1ccc(CC(=O)N2CC3(C2)C(c2nc(-c4ccccc4)no2)CCS3(=O)=O)cc1
• InChI: InChI=1S/C23H23N3O5S/c1-30-18-9-7-16(8-10-18)13-20(27)26-14-23(15-26)19(11-12-32(23,28)29)22-24-21(25-31-22)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3
• InChIKey: QHJASELCBZAQBZ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 102.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)ethanone?

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-(4-methoxyphenyl)ethanone (CID 146066446) is 1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(4-methoxyphenyl)ethanone.

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-(4-methoxyphenyl)ethanone?

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-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC3(C2)C(c2nc(-c4ccccc4)no2)CCS3(=O)=O)cc1.

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-(4-methoxyphenyl)ethanone?

The InChIKey is QHJASELCBZAQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-30-18-9-7-16(8-10-18)13-20(27)26-14-23(15-26)19(11-12-32(23,28)29)22-24-21(25-31-22)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3.

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-(4-methoxyphenyl)ethanone?

1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 453.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 146066446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).