(5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

C21H19FN4O4 — CID 95166921

About (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide

(5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 95166921) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
• PubChem CID: 95166921
• Molecular Formula: C21H19FN4O4
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.14
• IUPAC Name: (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
• SMILES: COc1ccc(CNC(=O)C2=NO[C@H](Cc3noc(-c4ccc(F)cc4)n3)C2)cc1
• InChI: InChI=1S/C21H19FN4O4/c1-28-16-8-2-13(3-9-16)12-23-20(27)18-10-17(29-25-18)11-19-24-21(30-26-19)14-4-6-15(22)7-5-14/h2-9,17H,10-12H2,1H3,(H,23,27)/t17-/m0/s1
• InChIKey: WJQLVECHQCJXON-KRWDZBQOSA-N
• XLogP: 2.89
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?

The IUPAC name of (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 95166921) is (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide.

What is the SMILES notation for (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?

The canonical SMILES for (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is COc1ccc(CNC(=O)C2=NO[C@H](Cc3noc(-c4ccc(F)cc4)n3)C2)cc1.

What is the InChIKey of (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?

The InChIKey is WJQLVECHQCJXON-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-28-16-8-2-13(3-9-16)12-23-20(27)18-10-17(29-25-18)11-19-24-21(30-26-19)14-4-6-15(22)7-5-14/h2-9,17H,10-12H2,1H3,(H,23,27)/t17-/m0/s1.

What are the key properties of (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide?

(5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 410.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95166921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).