2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole

C22H20F5N3O2S2 — CID 87465276

About 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole

2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole (PubChem CID 87465276) has the molecular formula C22H20F5N3O2S2 and a molecular weight of 517.55 g/mol. Its IUPAC name is 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole
• PubChem CID: 87465276
• Molecular Formula: C22H20F5N3O2S2
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.09
• IUPAC Name: 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole
• SMILES: Cc1cc(C)c(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c(C)c1
• InChI: InChI=1S/C22H20F5N3O2S2/c1-11-8-12(2)15(13(3)9-11)14-10-33-22(28-14)29-4-6-30(7-5-29)34(31,32)21-19(26)17(24)16(23)18(25)20(21)27/h8-10H,4-7H2,1-3H3
• InChIKey: DSLBTHPOFMVCLC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole?

The IUPAC name of 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole (CID 87465276) is 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole.

What is the SMILES notation for 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole?

The canonical SMILES for 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole is Cc1cc(C)c(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)c(C)c1.

What is the InChIKey of 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole?

The InChIKey is DSLBTHPOFMVCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O2S2/c1-11-8-12(2)15(13(3)9-11)14-10-33-22(28-14)29-4-6-30(7-5-29)34(31,32)21-19(26)17(24)16(23)18(25)20(21)27/h8-10H,4-7H2,1-3H3.

What are the key properties of 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole?

2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole has a molecular weight of 517.55 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]-4-(2,4,6-trimethylphenyl)-1,3-thiazole is sourced from PubChem (CID 87465276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).