2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

C25H40N6O2S — CID 53300559

IUPAC2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3cn(Cc4cc(C)cc(C)c4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C25H40N6O2S/c1-4-5-6-7-8-28-9-11-29(12-10-28)25-19-31(34(32,33)20-25)18-24-17-30(27-26-24)16-23-14-21(2)13-22(3)15-23/h13-15,17,25H,4-12,16,18-20H2,1-3H3
InChIKeyMPVDASMLHDTREO-UHFFFAOYSA-N
MW488.70 g/mol
LogP2.66
Rot. Bonds10

About 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300559) has the molecular formula C25H40N6O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID53300559
Molecular FormulaC25H40N6O2S
Molecular Weight488.70 g/mol
Exact Mass488.29
IUPAC Name2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3cn(Cc4cc(C)cc(C)c4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C25H40N6O2S/c1-4-5-6-7-8-28-9-11-29(12-10-28)25-19-31(34(32,33)20-25)18-24-17-30(27-26-24)16-23-14-21(2)13-22(3)15-23/h13-15,17,25H,4-12,16,18-20H2,1-3H3
InChIKeyMPVDASMLHDTREO-UHFFFAOYSA-N
XLogP2.66
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 52.66
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 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 53300559) is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is CCCCCCN1CCN(C2CN(Cc3cn(Cc4cc(C)cc(C)c4)nn3)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is MPVDASMLHDTREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O2S/c1-4-5-6-7-8-28-9-11-29(12-10-28)25-19-31(34(32,33)20-25)18-24-17-30(27-26-24)16-23-14-21(2)13-22(3)15-23/h13-15,17,25H,4-12,16,18-20H2,1-3H3.
What are the key properties of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 488.70 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).