3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

C16H20N8OS — CID 6625908

IUPAC3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCN1CCN(c2ccc3nnc(CCC(=O)Nc4nccs4)n3n2)CC1
InChIInChI=1S/C16H20N8OS/c1-22-7-9-23(10-8-22)14-3-2-12-19-20-13(24(12)21-14)4-5-15(25)18-16-17-6-11-26-16/h2-3,6,11H,4-5,7-10H2,1H3,(H,17,18,25)
InChIKeyZKMCSGSHOZUEMR-UHFFFAOYSA-N
MW372.46 g/mol
LogP0.90
Rot. Bonds5

About 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 6625908) has the molecular formula C16H20N8OS and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID6625908
Molecular FormulaC16H20N8OS
Molecular Weight372.46 g/mol
Exact Mass372.15
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCN1CCN(c2ccc3nnc(CCC(=O)Nc4nccs4)n3n2)CC1
InChIInChI=1S/C16H20N8OS/c1-22-7-9-23(10-8-22)14-3-2-12-19-20-13(24(12)21-14)4-5-15(25)18-16-17-6-11-26-16/h2-3,6,11H,4-5,7-10H2,1H3,(H,17,18,25)
InChIKeyZKMCSGSHOZUEMR-UHFFFAOYSA-N
XLogP0.90
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 6625908) is 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is CN1CCN(c2ccc3nnc(CCC(=O)Nc4nccs4)n3n2)CC1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is ZKMCSGSHOZUEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8OS/c1-22-7-9-23(10-8-22)14-3-2-12-19-20-13(24(12)21-14)4-5-15(25)18-16-17-6-11-26-16/h2-3,6,11H,4-5,7-10H2,1H3,(H,17,18,25).
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 372.46 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 6625908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).