N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H24BrN3O3S — CID 664980

About N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 664980) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 664980
• Molecular Formula: C22H24BrN3O3S
• Molecular Weight: 490.42 g/mol
• Exact Mass: 489.07
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1
• InChI: InChI=1S/C22H24BrN3O3S/c1-14-11-18(23)19(12-15(14)2)24-20(27)13-30-22-26-25-21(29-22)6-4-5-16-7-9-17(28-3)10-8-16/h7-12H,4-6,13H2,1-3H3,(H,24,27)
• InChIKey: ZFBABBJJXFUCEW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 664980) is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1.

What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ZFBABBJJXFUCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-14-11-18(23)19(12-15(14)2)24-20(27)13-30-22-26-25-21(29-22)6-4-5-16-7-9-17(28-3)10-8-16/h7-12H,4-6,13H2,1-3H3,(H,24,27).

What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 490.42 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 664980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).