3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole

C26H28N4O5S — CID 167863879

About 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole

3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 167863879) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
• PubChem CID: 167863879
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
• SMILES: Cc1noc(C)c1COc1cccc(-c2noc(Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c1
• InChI: InChI=1S/C26H28N4O5S/c1-18-24(19(2)34-28-18)17-33-22-8-6-7-21(16-22)26-27-25(35-29-26)15-20-9-11-23(12-10-20)36(31,32)30-13-4-3-5-14-30/h6-12,16H,3-5,13-15,17H2,1-2H3
• InChIKey: IDCXKVVKJVKRDT-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 111.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole (CID 167863879) is 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole is Cc1noc(C)c1COc1cccc(-c2noc(Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c1.

What is the InChIKey of 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole?

The InChIKey is IDCXKVVKJVKRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-18-24(19(2)34-28-18)17-33-22-8-6-7-21(16-22)26-27-25(35-29-26)15-20-9-11-23(12-10-20)36(31,32)30-13-4-3-5-14-30/h6-12,16H,3-5,13-15,17H2,1-2H3.

What are the key properties of 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole?

3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 508.60 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167863879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).