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

C25H31ClN6O2S — CID 53300535

IUPAC2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(Cl)cc5)nn4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C25H31ClN6O2S/c1-20-3-2-4-22(13-20)14-29-9-11-30(12-10-29)25-18-32(35(33,34)19-25)17-24-16-31(28-27-24)15-21-5-7-23(26)8-6-21/h2-8,13,16,25H,9-12,14-15,17-19H2,1H3
InChIKeySHZQDVBGZFHFTN-UHFFFAOYSA-N
MW515.08 g/mol
LogP2.62
Rot. Bonds7

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

2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300535) has the molecular formula C25H31ClN6O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300535
Molecular FormulaC25H31ClN6O2S
Molecular Weight515.08 g/mol
Exact Mass514.19
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(Cl)cc5)nn4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C25H31ClN6O2S/c1-20-3-2-4-22(13-20)14-29-9-11-30(12-10-29)25-18-32(35(33,34)19-25)17-24-16-31(28-27-24)15-21-5-7-23(26)8-6-21/h2-8,13,16,25H,9-12,14-15,17-19H2,1H3
InChIKeySHZQDVBGZFHFTN-UHFFFAOYSA-N
XLogP2.62
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2S,3S,5S)-2-(1-benzyltriazol-4-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 44576891
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-[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-[[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-[(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
2-[[1-(3-Chlorobenzyl)triazol-4-yl]methyl]-4-[4-(3-methylbenzyl)piperazino]-1,2-thiazolidine 1,1-dioxide
CID 53300540

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 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) is 2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(Cl)cc5)nn4)S(=O)(=O)C3)CC2)c1.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is SHZQDVBGZFHFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2S/c1-20-3-2-4-22(13-20)14-29-9-11-30(12-10-29)25-18-32(35(33,34)19-25)17-24-16-31(28-27-24)15-21-5-7-23(26)8-6-21/h2-8,13,16,25H,9-12,14-15,17-19H2,1H3.
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 515.08 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).