3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole

C26H33N3O5S — CID 92751751

About 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole

3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 92751751) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
• PubChem CID: 92751751
• Molecular Formula: C26H33N3O5S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.21
• IUPAC Name: 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
• SMILES: COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(C(C)C)cc4)C3)n2)ccc1OC(C)C
• InChI: InChI=1S/C26H33N3O5S/c1-17(2)19-8-11-22(12-9-19)35(30,31)29-14-6-7-21(16-29)26-27-25(28-34-26)20-10-13-23(33-18(3)4)24(15-20)32-5/h8-13,15,17-18,21H,6-7,14,16H2,1-5H3/t21-/m0/s1
• InChIKey: BSBPQNNHBTWAIC-NRFANRHFSA-N
• XLogP: 5.22
• TPSA: 94.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?

The IUPAC name of 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 92751751) is 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(C(C)C)cc4)C3)n2)ccc1OC(C)C.

What is the InChIKey of 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?

The InChIKey is BSBPQNNHBTWAIC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-17(2)19-8-11-22(12-9-19)35(30,31)29-14-6-7-21(16-29)26-27-25(28-34-26)20-10-13-23(33-18(3)4)24(15-20)32-5/h8-13,15,17-18,21H,6-7,14,16H2,1-5H3/t21-/m0/s1.

What are the key properties of 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?

3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 499.63 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 92751751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).