4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide

C26H31F3N6O2S — CID 53300539

IUPAC4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cccc(C(F)(F)F)c5)nn4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C26H31F3N6O2S/c1-20-4-2-5-21(12-20)14-32-8-10-33(11-9-32)25-18-35(38(36,37)19-25)17-24-16-34(31-30-24)15-22-6-3-7-23(13-22)26(27,28)29/h2-7,12-13,16,25H,8-11,14-15,17-19H2,1H3
InChIKeyMFTOQONMWJAUMS-UHFFFAOYSA-N
MW548.64 g/mol
LogP2.99
Rot. Bonds7

About 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide

4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300539) has the molecular formula C26H31F3N6O2S and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300539
Molecular FormulaC26H31F3N6O2S
Molecular Weight548.64 g/mol
Exact Mass548.22
IUPAC Name4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cccc(C(F)(F)F)c5)nn4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C26H31F3N6O2S/c1-20-4-2-5-21(12-20)14-32-8-10-33(11-9-32)25-18-35(38(36,37)19-25)17-24-16-34(31-30-24)15-22-6-3-7-23(13-22)26(27,28)29/h2-7,12-13,16,25H,8-11,14-15,17-19H2,1H3
InChIKeyMFTOQONMWJAUMS-UHFFFAOYSA-N
XLogP2.99
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 53301359
4-Pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 51359734
4-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360553
2-[4-[2-[(1-Benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol
CID 53301371
2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 51360552
2-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300523
4-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 53300525
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
4-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 53300528
4-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 53300529
2-[[1-[(3-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300530
2-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300535

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 53300539) is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cccc(C(F)(F)F)c5)nn4)S(=O)(=O)C3)CC2)c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is MFTOQONMWJAUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2S/c1-20-4-2-5-21(12-20)14-32-8-10-33(11-9-32)25-18-35(38(36,37)19-25)17-24-16-34(31-30-24)15-22-6-3-7-23(13-22)26(27,28)29/h2-7,12-13,16,25H,8-11,14-15,17-19H2,1H3.
What are the key properties of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 548.64 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).