N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide

C27H32BrN3O7 — CID 163628491

About N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide

N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 163628491) has the molecular formula C27H32BrN3O7 and a molecular weight of 590.47 g/mol. Its IUPAC name is N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 163628491
• Molecular Formula: C27H32BrN3O7
• Molecular Weight: 590.47 g/mol
• Exact Mass: 589.14
• IUPAC Name: N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide
• SMILES: COc1cc(-c2nc(CON(C)C(=O)C(OC)c3ccc(N4CCOCC4)cc3)oc2C)cc(OC)c1Br
• InChI: InChI=1S/C27H32BrN3O7/c1-17-25(19-14-21(33-3)24(28)22(15-19)34-4)29-23(38-17)16-37-30(2)27(32)26(35-5)18-6-8-20(9-7-18)31-10-12-36-13-11-31/h6-9,14-15,26H,10-13,16H2,1-5H3
• InChIKey: HUAKAOYGUNULII-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 95.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide (CID 163628491) is N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide is COc1cc(-c2nc(CON(C)C(=O)C(OC)c3ccc(N4CCOCC4)cc3)oc2C)cc(OC)c1Br.

What is the InChIKey of N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is HUAKAOYGUNULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O7/c1-17-25(19-14-21(33-3)24(28)22(15-19)34-4)29-23(38-17)16-37-30(2)27(32)26(35-5)18-6-8-20(9-7-18)31-10-12-36-13-11-31/h6-9,14-15,26H,10-13,16H2,1-5H3.

What are the key properties of N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide?

N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 590.47 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromo-3,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-2-yl]methoxy]-2-methoxy-N-methyl-2-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 163628491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).