methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate

C20H20BrN3O5S — CID 24652179

About methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate

methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate (PubChem CID 24652179) has the molecular formula C20H20BrN3O5S and a molecular weight of 494.37 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate
• PubChem CID: 24652179
• Molecular Formula: C20H20BrN3O5S
• Molecular Weight: 494.37 g/mol
• Exact Mass: 493.03
• IUPAC Name: methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate
• SMILES: CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(C(=O)OC)cc1Br
• InChI: InChI=1S/C20H20BrN3O5S/c1-3-8-24(11-17-22-23-19(29-17)16-5-4-9-30-16)18(25)12-28-15-7-6-13(10-14(15)21)20(26)27-2/h4-7,9-10H,3,8,11-12H2,1-2H3
• InChIKey: MYVAQPCVLJTNEM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 94.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.37
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate?

The IUPAC name of methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate (CID 24652179) is methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate.

What is the SMILES notation for methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate?

The canonical SMILES for methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate is CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(C(=O)OC)cc1Br.

What is the InChIKey of methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate?

The InChIKey is MYVAQPCVLJTNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5S/c1-3-8-24(11-17-22-23-19(29-17)16-5-4-9-30-16)18(25)12-28-15-7-6-13(10-14(15)21)20(26)27-2/h4-7,9-10H,3,8,11-12H2,1-2H3.

What are the key properties of methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate?

methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate has a molecular weight of 494.37 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-bromo-4-[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethoxy]benzoate is sourced from PubChem (CID 24652179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).