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

C24H38N6O2S — CID 53300541

IUPAC2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCn1cc(CN2CC(N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1
InChIInChI=1S/C24H38N6O2S/c1-3-4-5-6-10-29-17-23(25-26-29)18-30-19-24(20-33(30,31)32)28-13-11-27(12-14-28)16-22-9-7-8-21(2)15-22/h7-9,15,17,24H,3-6,10-14,16,18-20H2,1-2H3
InChIKeySLZQUKFBGGJXDX-UHFFFAOYSA-N
MW474.68 g/mol
LogP2.50
Rot. Bonds10

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

2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 53300541) has the molecular formula C24H38N6O2S and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID53300541
Molecular FormulaC24H38N6O2S
Molecular Weight474.68 g/mol
Exact Mass474.28
IUPAC Name2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCn1cc(CN2CC(N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1
InChIInChI=1S/C24H38N6O2S/c1-3-4-5-6-10-29-17-23(25-26-29)18-30-19-24(20-33(30,31)32)28-13-11-27(12-14-28)16-22-9-7-8-21(2)15-22/h7-9,15,17,24H,3-6,10-14,16,18-20H2,1-2H3
InChIKeySLZQUKFBGGJXDX-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 53300541) is 2-[(1-hexyltriazol-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-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is CCCCCCn1cc(CN2CC(N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)nn1.
What is the InChIKey of 2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is SLZQUKFBGGJXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2S/c1-3-4-5-6-10-29-17-23(25-26-29)18-30-19-24(20-33(30,31)32)28-13-11-27(12-14-28)16-22-9-7-8-21(2)15-22/h7-9,15,17,24H,3-6,10-14,16,18-20H2,1-2H3.
What are the key properties of 2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 474.68 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hexyltriazol-4-yl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53300541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).