2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide

C24H22N7O4+ — CID 90724983

About 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide

2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide (PubChem CID 90724983) has the molecular formula C24H22N7O4+ and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide
• PubChem CID: 90724983
• Molecular Formula: C24H22N7O4+
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.17
• IUPAC Name: 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide
• SMILES: COc1cc(Nc2ncc(-c3ccccc3[N+]3(C)C=NC(CC(N)=O)=N3)o2)ccc1-c1cnco1
• InChI: InChI=1S/C24H21N7O4/c1-31(13-28-23(30-31)10-22(25)32)18-6-4-3-5-16(18)21-12-27-24(35-21)29-15-7-8-17(19(9-15)33-2)20-11-26-14-34-20/h3-9,11-14H,10H2,1-2H3,(H2-,25,27,29,32)/p+1
• InChIKey: VAUIIBCGRNWRRY-UHFFFAOYSA-O
• XLogP: 3.92
• TPSA: 141.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide?

The IUPAC name of 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide (CID 90724983) is 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide.

What is the SMILES notation for 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide?

The canonical SMILES for 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide is COc1cc(Nc2ncc(-c3ccccc3[N+]3(C)C=NC(CC(N)=O)=N3)o2)ccc1-c1cnco1.

What is the InChIKey of 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide?

The InChIKey is VAUIIBCGRNWRRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N7O4/c1-31(13-28-23(30-31)10-22(25)32)18-6-4-3-5-16(18)21-12-27-24(35-21)29-15-7-8-17(19(9-15)33-2)20-11-26-14-34-20/h3-9,11-14H,10H2,1-2H3,(H2-,25,27,29,32)/p+1.

What are the key properties of 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide?

2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide has a molecular weight of 472.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-1-methyl-1,2,4-triazol-1-ium-3-yl]acetamide is sourced from PubChem (CID 90724983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).