2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol

C19H28N6O3S — CID 53301371

IUPAC2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol
SMILESO=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H28N6O3S/c26-11-10-22-6-8-23(9-7-22)19-15-25(29(27,28)16-19)14-18-13-24(21-20-18)12-17-4-2-1-3-5-17/h1-5,13,19,26H,6-12,14-16H2
InChIKeyLYNUPYQBBZYMDZ-UHFFFAOYSA-N
MW420.54 g/mol
LogP-0.55
Rot. Bonds7

About 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol

2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 53301371) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol
PubChem CID53301371
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol
SMILESO=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C19H28N6O3S/c26-11-10-22-6-8-23(9-7-22)19-15-25(29(27,28)16-19)14-18-13-24(21-20-18)12-17-4-2-1-3-5-17/h1-5,13,19,26H,6-12,14-16H2
InChIKeyLYNUPYQBBZYMDZ-UHFFFAOYSA-N
XLogP-0.55
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol (CID 53301371) is 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol is O=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is LYNUPYQBBZYMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S/c26-11-10-22-6-8-23(9-7-22)19-15-25(29(27,28)16-19)14-18-13-24(21-20-18)12-17-4-2-1-3-5-17/h1-5,13,19,26H,6-12,14-16H2.
What are the key properties of 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 420.54 g/mol, XLogP of -0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 53301371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).