2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine

C21H32ClN7O2S — CID 53301359

IUPAC2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(C2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C21H32ClN7O2S/c1-25(2)6-7-26-8-10-27(11-9-26)21-16-29(32(30,31)17-21)15-20-14-28(24-23-20)13-18-4-3-5-19(22)12-18/h3-5,12,14,21H,6-11,13,15-17H2,1-2H3
InChIKeyRUUVQRYSMBYWKW-UHFFFAOYSA-N
MW482.05 g/mol
LogP0.67
Rot. Bonds8

About 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 53301359) has the molecular formula C21H32ClN7O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID53301359
Molecular FormulaC21H32ClN7O2S
Molecular Weight482.05 g/mol
Exact Mass481.20
IUPAC Name2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCN(C2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1
InChIInChI=1S/C21H32ClN7O2S/c1-25(2)6-7-26-8-10-27(11-9-26)21-16-29(32(30,31)17-21)15-20-14-28(24-23-20)13-18-4-3-5-19(22)12-18/h3-5,12,14,21H,6-11,13,15-17H2,1-2H3
InChIKeyRUUVQRYSMBYWKW-UHFFFAOYSA-N
XLogP0.67
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine (CID 53301359) is 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCN(C2CN(Cc3cn(Cc4cccc(Cl)c4)nn3)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is RUUVQRYSMBYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN7O2S/c1-25(2)6-7-26-8-10-27(11-9-26)21-16-29(32(30,31)17-21)15-20-14-28(24-23-20)13-18-4-3-5-19(22)12-18/h3-5,12,14,21H,6-11,13,15-17H2,1-2H3.
What are the key properties of 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 482.05 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 53301359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).