2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

C18H25ClN6O2S — CID 53301347

IUPAC2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCN(C2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C18H25ClN6O2S/c1-22-5-7-23(8-6-22)18-13-25(28(26,27)14-18)12-17-11-24(21-20-17)10-15-3-2-4-16(19)9-15/h2-4,9,11,18H,5-8,10,12-14H2,1H3
InChIKeyWFQQPCYUKLNDNF-UHFFFAOYSA-N
MW424.96 g/mol
LogP0.74
Rot. Bonds5

About 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 53301347) has the molecular formula C18H25ClN6O2S and a molecular weight of 424.96 g/mol. Its IUPAC name is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID53301347
Molecular FormulaC18H25ClN6O2S
Molecular Weight424.96 g/mol
Exact Mass424.14
IUPAC Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCN(C2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C18H25ClN6O2S/c1-22-5-7-23(8-6-22)18-13-25(28(26,27)14-18)12-17-11-24(21-20-17)10-15-3-2-4-16(19)9-15/h2-4,9,11,18H,5-8,10,12-14H2,1H3
InChIKeyWFQQPCYUKLNDNF-UHFFFAOYSA-N
XLogP0.74
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 50.74
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
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
2-[[1-[(3,5-Dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300538
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 53301347) is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is CN1CCN(C2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is WFQQPCYUKLNDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2S/c1-22-5-7-23(8-6-22)18-13-25(28(26,27)14-18)12-17-11-24(21-20-17)10-15-3-2-4-16(19)9-15/h2-4,9,11,18H,5-8,10,12-14H2,1H3.
What are the key properties of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 424.96 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53301347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).