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

C25H31FN6O2S — CID 53300525

IUPAC4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(Cn2cc(CN3CC(N4CCN(Cc5ccccc5F)CC4)CS3(=O)=O)nn2)cc1
InChIInChI=1S/C25H31FN6O2S/c1-20-6-8-21(9-7-20)14-31-16-23(27-28-31)17-32-18-24(19-35(32,33)34)30-12-10-29(11-13-30)15-22-4-2-3-5-25(22)26/h2-9,16,24H,10-15,17-19H2,1H3
InChIKeyUSHSPKMICYMMQX-UHFFFAOYSA-N
MW498.63 g/mol
LogP2.11
Rot. Bonds7

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

4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300525) has the molecular formula C25H31FN6O2S and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300525
Molecular FormulaC25H31FN6O2S
Molecular Weight498.63 g/mol
Exact Mass498.22
IUPAC Name4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(Cn2cc(CN3CC(N4CCN(Cc5ccccc5F)CC4)CS3(=O)=O)nn2)cc1
InChIInChI=1S/C25H31FN6O2S/c1-20-6-8-21(9-7-20)14-31-16-23(27-28-31)17-32-18-24(19-35(32,33)34)30-12-10-29(11-13-30)15-22-4-2-3-5-25(22)26/h2-9,16,24H,10-15,17-19H2,1H3
InChIKeyUSHSPKMICYMMQX-UHFFFAOYSA-N
XLogP2.11
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 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) is 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is Cc1ccc(Cn2cc(CN3CC(N4CCN(Cc5ccccc5F)CC4)CS3(=O)=O)nn2)cc1.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is USHSPKMICYMMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2S/c1-20-6-8-21(9-7-20)14-31-16-23(27-28-31)17-32-18-24(19-35(32,33)34)30-12-10-29(11-13-30)15-22-4-2-3-5-25(22)26/h2-9,16,24H,10-15,17-19H2,1H3.
What are the key properties of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 498.63 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).