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

C24H38N6O2S — CID 53300558

IUPAC4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3cn(Cc4ccc(C)cc4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C24H38N6O2S/c1-3-4-5-6-11-27-12-14-28(15-13-27)24-19-30(33(31,32)20-24)18-23-17-29(26-25-23)16-22-9-7-21(2)8-10-22/h7-10,17,24H,3-6,11-16,18-20H2,1-2H3
InChIKeyWQTRNRQIZANZHF-UHFFFAOYSA-N
MW474.68 g/mol
LogP2.35
Rot. Bonds10

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

4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300558) has the molecular formula C24H38N6O2S and a molecular weight of 474.68 g/mol. Its IUPAC name is 4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300558
Molecular FormulaC24H38N6O2S
Molecular Weight474.68 g/mol
Exact Mass474.28
IUPAC Name4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3cn(Cc4ccc(C)cc4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C24H38N6O2S/c1-3-4-5-6-11-27-12-14-28(15-13-27)24-19-30(33(31,32)20-24)18-23-17-29(26-25-23)16-22-9-7-21(2)8-10-22/h7-10,17,24H,3-6,11-16,18-20H2,1-2H3
InChIKeyWQTRNRQIZANZHF-UHFFFAOYSA-N
XLogP2.35
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.68
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 53300558) is 4-(4-hexylpiperazin-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-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is CCCCCCN1CCN(C2CN(Cc3cn(Cc4ccc(C)cc4)nn3)S(=O)(=O)C2)CC1.
What is the InChIKey of 4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is WQTRNRQIZANZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2S/c1-3-4-5-6-11-27-12-14-28(15-13-27)24-19-30(33(31,32)20-24)18-23-17-29(26-25-23)16-22-9-7-21(2)8-10-22/h7-10,17,24H,3-6,11-16,18-20H2,1-2H3.
What are the key properties of 4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide?
4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 474.68 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylpiperazin-1-yl)-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).