4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one

C28H27Cl2FN6O2S — CID 166346829

About 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one

4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one (PubChem CID 166346829) has the molecular formula C28H27Cl2FN6O2S and a molecular weight of 601.54 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one
• PubChem CID: 166346829
• Molecular Formula: C28H27Cl2FN6O2S
• Molecular Weight: 601.54 g/mol
• Exact Mass: 600.13
• IUPAC Name: 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one
• SMILES: CCC(C)(c1ccc(F)cc1)n1cc(CN2CCN(C(=O)c3sc(-c4c(Cl)cccc4Cl)nc3C)CC2=O)nn1
• InChI: InChI=1S/C28H27Cl2FN6O2S/c1-4-28(3,18-8-10-19(31)11-9-18)37-15-20(33-34-37)14-35-12-13-36(16-23(35)38)27(39)25-17(2)32-26(40-25)24-21(29)6-5-7-22(24)30/h5-11,15H,4,12-14,16H2,1-3H3
• InChIKey: ZSWBXSKISQWBJQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one?

The IUPAC name of 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one (CID 166346829) is 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one?

The canonical SMILES for 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one is CCC(C)(c1ccc(F)cc1)n1cc(CN2CCN(C(=O)c3sc(-c4c(Cl)cccc4Cl)nc3C)CC2=O)nn1.

What is the InChIKey of 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one?

The InChIKey is ZSWBXSKISQWBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN6O2S/c1-4-28(3,18-8-10-19(31)11-9-18)37-15-20(33-34-37)14-35-12-13-36(16-23(35)38)27(39)25-17(2)32-26(40-25)24-21(29)6-5-7-22(24)30/h5-11,15H,4,12-14,16H2,1-3H3.

What are the key properties of 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one?

4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one has a molecular weight of 601.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 166346829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).