2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

C26H33FN6O2S — CID 53300527

About 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300527) has the molecular formula C26H33FN6O2S and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

• Compound Name: 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
• PubChem CID: 53300527
• Molecular Formula: C26H33FN6O2S
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
• SMILES: Cc1cc(C)cc(Cn2cc(CN3CC(N4CCN(Cc5ccccc5F)CC4)CS3(=O)=O)nn2)c1
• InChI: InChI=1S/C26H33FN6O2S/c1-20-11-21(2)13-22(12-20)14-32-16-24(28-29-32)17-33-18-25(19-36(33,34)35)31-9-7-30(8-10-31)15-23-5-3-4-6-26(23)27/h3-6,11-13,16,25H,7-10,14-15,17-19H2,1-2H3
• InChIKey: IQCIDQMOFHPHPP-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?

The IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 53300527) is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

What is the SMILES notation for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?

The canonical SMILES for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is Cc1cc(C)cc(Cn2cc(CN3CC(N4CCN(Cc5ccccc5F)CC4)CS3(=O)=O)nn2)c1.

What is the InChIKey of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?

The InChIKey is IQCIDQMOFHPHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2S/c1-20-11-21(2)13-22(12-20)14-32-16-24(28-29-32)17-33-18-25(19-36(33,34)35)31-9-7-30(8-10-31)15-23-5-3-4-6-26(23)27/h3-6,11-13,16,25H,7-10,14-15,17-19H2,1-2H3.

What are the key properties of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?

2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 512.66 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).