3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

C22H22FN3O3S — CID 55569695

About 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 55569695) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
• PubChem CID: 55569695
• Molecular Formula: C22H22FN3O3S
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.14
• IUPAC Name: 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
• SMILES: CCOc1ccc(-c2noc(CCC(=O)NC3CCSc4c(F)cccc43)n2)cc1
• InChI: InChI=1S/C22H22FN3O3S/c1-2-28-15-8-6-14(7-9-15)22-25-20(29-26-22)11-10-19(27)24-18-12-13-30-21-16(18)4-3-5-17(21)23/h3-9,18H,2,10-13H2,1H3,(H,24,27)
• InChIKey: OHSHZMWPBPOZTC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?

The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 55569695) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?

The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is CCOc1ccc(-c2noc(CCC(=O)NC3CCSc4c(F)cccc43)n2)cc1.

What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?

The InChIKey is OHSHZMWPBPOZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-2-28-15-8-6-14(7-9-15)22-25-20(29-26-22)11-10-19(27)24-18-12-13-30-21-16(18)4-3-5-17(21)23/h3-9,18H,2,10-13H2,1H3,(H,24,27).

What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 427.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 55569695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).