5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide

C28H24FN3O6 — CID 23820515

About 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide

5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 23820515) has the molecular formula C28H24FN3O6 and a molecular weight of 517.51 g/mol. Its IUPAC name is 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 23820515
• Molecular Formula: C28H24FN3O6
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.16
• IUPAC Name: 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• SMILES: COc1ccc(CNC(=O)c2cc(CN(Cc3ccc(F)cc3)C(=O)c3ccc4c(c3)OCO4)on2)cc1
• InChI: InChI=1S/C28H24FN3O6/c1-35-22-9-4-18(5-10-22)14-30-27(33)24-13-23(38-31-24)16-32(15-19-2-7-21(29)8-3-19)28(34)20-6-11-25-26(12-20)37-17-36-25/h2-13H,14-17H2,1H3,(H,30,33)
• InChIKey: FCJSFEMRTYMGDV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide (CID 23820515) is 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide is COc1ccc(CNC(=O)c2cc(CN(Cc3ccc(F)cc3)C(=O)c3ccc4c(c3)OCO4)on2)cc1.

What is the InChIKey of 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?

The InChIKey is FCJSFEMRTYMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O6/c1-35-22-9-4-18(5-10-22)14-30-27(33)24-13-23(38-31-24)16-32(15-19-2-7-21(29)8-3-19)28(34)20-6-11-25-26(12-20)37-17-36-25/h2-13H,14-17H2,1H3,(H,30,33).

What are the key properties of 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?

5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1,3-benzodioxole-5-carbonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23820515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).