2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole

C26H26F3N5O2S2 — CID 71177896

About 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole

2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole (PubChem CID 71177896) has the molecular formula C26H26F3N5O2S2 and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
• PubChem CID: 71177896
• Molecular Formula: C26H26F3N5O2S2
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.15
• IUPAC Name: 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
• SMILES: CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(CC4=NCCS4)CC3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C26H26F3N5O2S2/c1-38(35,36)20-9-7-19(8-10-20)23-22(18-5-3-2-4-6-18)24(32-25(31-23)26(27,28)29)34-14-12-33(13-15-34)17-21-30-11-16-37-21/h2-10H,11-17H2,1H3
• InChIKey: OMOXOYFNBQTBSN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 78.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole?

The IUPAC name of 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole (CID 71177896) is 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole.

What is the SMILES notation for 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole?

The canonical SMILES for 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(CC4=NCCS4)CC3)c2-c2ccccc2)cc1.

What is the InChIKey of 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole?

The InChIKey is OMOXOYFNBQTBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2S2/c1-38(35,36)20-9-7-19(8-10-20)23-22(18-5-3-2-4-6-18)24(32-25(31-23)26(27,28)29)34-14-12-33(13-15-34)17-21-30-11-16-37-21/h2-10H,11-17H2,1H3.

What are the key properties of 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole?

2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 561.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 71177896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).