1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone

C18H15N5OS — CID 126471477

IUPAC1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cnc3ccc(NCc4ccncc4)nn23)s1
InChIInChI=1S/C18H15N5OS/c1-12(24)15-2-3-16(25-15)14-11-21-18-5-4-17(22-23(14)18)20-10-13-6-8-19-9-7-13/h2-9,11H,10H2,1H3,(H,20,22)
InChIKeyJKDSXYYFUSBQTM-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.67
Rot. Bonds5

About 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone

1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone (PubChem CID 126471477) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone
PubChem CID126471477
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cnc3ccc(NCc4ccncc4)nn23)s1
InChIInChI=1S/C18H15N5OS/c1-12(24)15-2-3-16(25-15)14-11-21-18-5-4-17(22-23(14)18)20-10-13-6-8-19-9-7-13/h2-9,11H,10H2,1H3,(H,20,22)
InChIKeyJKDSXYYFUSBQTM-UHFFFAOYSA-N
XLogP3.67
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone (CID 126471477) is 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cnc3ccc(NCc4ccncc4)nn23)s1.
What is the InChIKey of 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone?
The InChIKey is JKDSXYYFUSBQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-12(24)15-2-3-16(25-15)14-11-21-18-5-4-17(22-23(14)18)20-10-13-6-8-19-9-7-13/h2-9,11H,10H2,1H3,(H,20,22).
What are the key properties of 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone?
1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone has a molecular weight of 349.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(pyridin-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 126471477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).