5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide

C23H21BrN4O4 — CID 110210584

About 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide

5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide (PubChem CID 110210584) has the molecular formula C23H21BrN4O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 110210584
• Molecular Formula: C23H21BrN4O4
• Molecular Weight: 497.35 g/mol
• Exact Mass: 496.07
• IUPAC Name: 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide
• SMILES: COc1ccc(-c2noc(C(NC(=O)c3cc(-c4ccc(Br)cc4)on3)C(C)C)n2)cc1
• InChI: InChI=1S/C23H21BrN4O4/c1-13(2)20(23-26-21(28-32-23)15-6-10-17(30-3)11-7-15)25-22(29)18-12-19(31-27-18)14-4-8-16(24)9-5-14/h4-13,20H,1-3H3,(H,25,29)
• InChIKey: YJUQNJAQNIQWLR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.35
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide (CID 110210584) is 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide is COc1ccc(-c2noc(C(NC(=O)c3cc(-c4ccc(Br)cc4)on3)C(C)C)n2)cc1.

What is the InChIKey of 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide?

The InChIKey is YJUQNJAQNIQWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O4/c1-13(2)20(23-26-21(28-32-23)15-6-10-17(30-3)11-7-15)25-22(29)18-12-19(31-27-18)14-4-8-16(24)9-5-14/h4-13,20H,1-3H3,(H,25,29).

What are the key properties of 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide?

5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide has a molecular weight of 497.35 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 110210584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).