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

C18H26N6O2S — CID 53301339

IUPAC2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCN(C2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C18H26N6O2S/c1-21-7-9-22(10-8-21)18-14-24(27(25,26)15-18)13-17-12-23(20-19-17)11-16-5-3-2-4-6-16/h2-6,12,18H,7-11,13-15H2,1H3
InChIKeyNKPHCLQMTXLSJX-UHFFFAOYSA-N
MW390.51 g/mol
LogP0.09
Rot. Bonds5

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

2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 53301339) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID53301339
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCN1CCN(C2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C18H26N6O2S/c1-21-7-9-22(10-8-21)18-14-24(27(25,26)15-18)13-17-12-23(20-19-17)11-16-5-3-2-4-6-16/h2-6,12,18H,7-11,13-15H2,1H3
InChIKeyNKPHCLQMTXLSJX-UHFFFAOYSA-N
XLogP0.09
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 53301339) is 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is CN1CCN(C2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is NKPHCLQMTXLSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-21-7-9-22(10-8-21)18-14-24(27(25,26)15-18)13-17-12-23(20-19-17)11-16-5-3-2-4-6-16/h2-6,12,18H,7-11,13-15H2,1H3.
What are the key properties of 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 390.51 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53301339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).