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

C23H36N6O2S — CID 53300555

IUPAC2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C23H36N6O2S/c1-2-3-4-8-11-26-12-14-27(15-13-26)23-19-29(32(30,31)20-23)18-22-17-28(25-24-22)16-21-9-6-5-7-10-21/h5-7,9-10,17,23H,2-4,8,11-16,18-20H2,1H3
InChIKeyIWOJUBPNCNRWTO-UHFFFAOYSA-N
MW460.65 g/mol
LogP2.04
Rot. Bonds10

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

2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300555) has the molecular formula C23H36N6O2S and a molecular weight of 460.65 g/mol. Its IUPAC name is 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID53300555
Molecular FormulaC23H36N6O2S
Molecular Weight460.65 g/mol
Exact Mass460.26
IUPAC Name2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C23H36N6O2S/c1-2-3-4-8-11-26-12-14-27(15-13-26)23-19-29(32(30,31)20-23)18-22-17-28(25-24-22)16-21-9-6-5-7-10-21/h5-7,9-10,17,23H,2-4,8,11-16,18-20H2,1H3
InChIKeyIWOJUBPNCNRWTO-UHFFFAOYSA-N
XLogP2.04
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 52.04
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-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 53300555) is 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is CCCCCCN1CCN(C2CN(Cc3cn(Cc4ccccc4)nn3)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is IWOJUBPNCNRWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2S/c1-2-3-4-8-11-26-12-14-27(15-13-26)23-19-29(32(30,31)20-23)18-22-17-28(25-24-22)16-21-9-6-5-7-10-21/h5-7,9-10,17,23H,2-4,8,11-16,18-20H2,1H3.
What are the key properties of 2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-[(1-benzyltriazol-4-yl)methyl]-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 460.65 g/mol, XLogP of 2.04, 10 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-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).