N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H20BrN3O3S — CID 126364462

About N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 126364462) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 126364462
• Molecular Formula: C20H20BrN3O3S
• Molecular Weight: 462.37 g/mol
• Exact Mass: 461.04
• IUPAC Name: N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccccc2)o1
• InChI: InChI=1S/C20H20BrN3O3S/c1-13(2)16-10-14(21)8-9-17(16)22-18(25)12-28-20-24-23-19(27-20)11-26-15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,22,25)
• InChIKey: NSYBAZVTFQRPSX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.37
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 126364462) is N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C)c1cc(Br)ccc1NC(=O)CSc1nnc(COc2ccccc2)o1.

What is the InChIKey of N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is NSYBAZVTFQRPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c1-13(2)16-10-14(21)8-9-17(16)22-18(25)12-28-20-24-23-19(27-20)11-26-15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,22,25).

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

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 462.37 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126364462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).