N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C21H25IN6O4 — CID 17084767

About N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084767) has the molecular formula C21H25IN6O4 and a molecular weight of 552.37 g/mol. Its IUPAC name is N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084767
• Molecular Formula: C21H25IN6O4
• Molecular Weight: 552.37 g/mol
• Exact Mass: 552.10
• IUPAC Name: N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cccc(OCC(=O)NCCNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)c1C
• InChI: InChI=1S/C21H25IN6O4/c1-12-6-5-7-16(13(12)2)31-11-18(29)23-8-9-24-20(30)21-25-17(27-32-21)10-28-15(4)19(22)14(3)26-28/h5-7H,8-11H2,1-4H3,(H,23,29)(H,24,30)
• InChIKey: CHSPPBRDPBHUKH-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.37
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084767) is N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cccc(OCC(=O)NCCNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)c1C.

What is the InChIKey of N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is CHSPPBRDPBHUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O4/c1-12-6-5-7-16(13(12)2)31-11-18(29)23-8-9-24-20(30)21-25-17(27-32-21)10-28-15(4)19(22)14(3)26-28/h5-7H,8-11H2,1-4H3,(H,23,29)(H,24,30).

What are the key properties of N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 552.37 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).