2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone

C20H22F2N6O5S2 — CID 171475943

About 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone

2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 171475943) has the molecular formula C20H22F2N6O5S2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
• PubChem CID: 171475943
• Molecular Formula: C20H22F2N6O5S2
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
• SMILES: COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4cn(C)nc4C(F)F)o3)CC2)cc1
• InChI: InChI=1S/C20H22F2N6O5S2/c1-26-11-15(17(25-26)18(21)22)19-23-24-20(33-19)34-12-16(29)27-7-9-28(10-8-27)35(30,31)14-5-3-13(32-2)4-6-14/h3-6,11,18H,7-10,12H2,1-2H3
• InChIKey: JGKPVLDIWFHFOR-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone (CID 171475943) is 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4cn(C)nc4C(F)F)o3)CC2)cc1.

What is the InChIKey of 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?

The InChIKey is JGKPVLDIWFHFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O5S2/c1-26-11-15(17(25-26)18(21)22)19-23-24-20(33-19)34-12-16(29)27-7-9-28(10-8-27)35(30,31)14-5-3-13(32-2)4-6-14/h3-6,11,18H,7-10,12H2,1-2H3.

What are the key properties of 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone?

2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 528.56 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 171475943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).