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

C18H25FN6O2S — CID 53301341

IUPAC2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCN(C2CN(Cc3cn(Cc4ccc(F)cc4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C18H25FN6O2S/c1-22-6-8-23(9-7-22)18-13-25(28(26,27)14-18)12-17-11-24(21-20-17)10-15-2-4-16(19)5-3-15/h2-5,11,18H,6-10,12-14H2,1H3
InChIKeyXSPYNJRCTZMYTM-UHFFFAOYSA-N
MW408.50 g/mol
LogP0.23
Rot. Bonds5

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

2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 53301341) has the molecular formula C18H25FN6O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID53301341
Molecular FormulaC18H25FN6O2S
Molecular Weight408.50 g/mol
Exact Mass408.17
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCN(C2CN(Cc3cn(Cc4ccc(F)cc4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C18H25FN6O2S/c1-22-6-8-23(9-7-22)18-13-25(28(26,27)14-18)12-17-11-24(21-20-17)10-15-2-4-16(19)5-3-15/h2-5,11,18H,6-10,12-14H2,1H3
InChIKeyXSPYNJRCTZMYTM-UHFFFAOYSA-N
XLogP0.23
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 53301401
N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
CID 53301306
2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 53301415
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-(2,5-dihydropyrrol-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 53301398
2-[(1-benzyltriazol-4-yl)methyl]-N-methyl-1,1-dioxo-N-propyl-1,2-thiazolidin-4-amine
CID 53301316
methyl 5-[(4-fluorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate
CID 156602680
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-N,N-dimethyl-1,1-dioxo-1,2-thiazolidin-4-amine
CID 53301300
1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
CID 6488121
(2R)-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 99966628
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
N-[(1-benzyltriazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrrolidin-3-amine
CID 167923741
1-methyl-4-[[1-[(3-pyrazol-1-ylphenyl)methyl]triazol-4-yl]methyl]piperazine
CID 138056348

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 53301341) is 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is CN1CCN(C2CN(Cc3cn(Cc4ccc(F)cc4)nn3)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is XSPYNJRCTZMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O2S/c1-22-6-8-23(9-7-22)18-13-25(28(26,27)14-18)12-17-11-24(21-20-17)10-15-2-4-16(19)5-3-15/h2-5,11,18H,6-10,12-14H2,1H3.
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 408.50 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53301341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).