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

C27H36N6O2S — CID 53300538

IUPAC2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cc(C)cc(C)c5)nn4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C27H36N6O2S/c1-21-5-4-6-24(12-21)15-30-7-9-31(10-8-30)27-19-33(36(34,35)20-27)18-26-17-32(29-28-26)16-25-13-22(2)11-23(3)14-25/h4-6,11-14,17,27H,7-10,15-16,18-20H2,1-3H3
InChIKeyCIIXUZNNVFAXMU-UHFFFAOYSA-N
MW508.69 g/mol
LogP2.58
Rot. Bonds7

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

2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300538) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300538
Molecular FormulaC27H36N6O2S
Molecular Weight508.69 g/mol
Exact Mass508.26
IUPAC Name2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cc(C)cc(C)c5)nn4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C27H36N6O2S/c1-21-5-4-6-24(12-21)15-30-7-9-31(10-8-30)27-19-33(36(34,35)20-27)18-26-17-32(29-28-26)16-25-13-22(2)11-23(3)14-25/h4-6,11-14,17,27H,7-10,15-16,18-20H2,1-3H3
InChIKeyCIIXUZNNVFAXMU-UHFFFAOYSA-N
XLogP2.58
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 53300538) is 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-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-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5cc(C)cc(C)c5)nn4)S(=O)(=O)C3)CC2)c1.
What is the InChIKey of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is CIIXUZNNVFAXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S/c1-21-5-4-6-24(12-21)15-30-7-9-31(10-8-30)27-19-33(36(34,35)20-27)18-26-17-32(29-28-26)16-25-13-22(2)11-23(3)14-25/h4-6,11-14,17,27H,7-10,15-16,18-20H2,1-3H3.
What are the key properties of 2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 508.69 g/mol, XLogP of 2.58, 7 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-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).