N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide

C23H25BrN4O4 — CID 17083627

About N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide

N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083627) has the molecular formula C23H25BrN4O4 and a molecular weight of 501.38 g/mol. Its IUPAC name is N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17083627
• Molecular Formula: C23H25BrN4O4
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.11
• IUPAC Name: N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2noc(C(=O)NCCNC(=O)COc3ccc(Br)cc3)n2)cc1
• InChI: InChI=1S/C23H25BrN4O4/c1-23(2,3)16-6-4-15(5-7-16)20-27-22(32-28-20)21(30)26-13-12-25-19(29)14-31-18-10-8-17(24)9-11-18/h4-11H,12-14H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: GZYXRWXEYJANAG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17083627) is N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1ccc(-c2noc(C(=O)NCCNC(=O)COc3ccc(Br)cc3)n2)cc1.

What is the InChIKey of N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is GZYXRWXEYJANAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O4/c1-23(2,3)16-6-4-15(5-7-16)20-27-22(32-28-20)21(30)26-13-12-25-19(29)14-31-18-10-8-17(24)9-11-18/h4-11H,12-14H2,1-3H3,(H,25,29)(H,26,30).

What are the key properties of N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide?

N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 501.38 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).