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

C24H28ClFN6O2S — CID 53300530

IUPAC2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C24H28ClFN6O2S/c25-21-6-3-4-19(12-21)13-31-15-22(27-28-31)16-32-17-23(18-35(32,33)34)30-10-8-29(9-11-30)14-20-5-1-2-7-24(20)26/h1-7,12,15,23H,8-11,13-14,16-18H2
InChIKeyYKMMNQFSWIFDCS-UHFFFAOYSA-N
MW519.05 g/mol
LogP2.45
Rot. Bonds7

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

2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300530) has the molecular formula C24H28ClFN6O2S and a molecular weight of 519.05 g/mol. Its IUPAC name is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300530
Molecular FormulaC24H28ClFN6O2S
Molecular Weight519.05 g/mol
Exact Mass518.17
IUPAC Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C24H28ClFN6O2S/c25-21-6-3-4-19(12-21)13-31-15-22(27-28-31)16-32-17-23(18-35(32,33)34)30-10-8-29(9-11-30)14-20-5-1-2-7-24(20)26/h1-7,12,15,23H,8-11,13-14,16-18H2
InChIKeyYKMMNQFSWIFDCS-UHFFFAOYSA-N
XLogP2.45
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chlorophenyl)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-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 53300530) is 2-[[1-[(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CCN(Cc3ccccc3F)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1.
What is the InChIKey of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is YKMMNQFSWIFDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O2S/c25-21-6-3-4-19(12-21)13-31-15-22(27-28-31)16-32-17-23(18-35(32,33)34)30-10-8-29(9-11-30)14-20-5-1-2-7-24(20)26/h1-7,12,15,23H,8-11,13-14,16-18H2.
What are the key properties of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 519.05 g/mol, XLogP of 2.45, 7 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-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).