N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C21H14N4O2S — CID 78426116

IUPACN-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESc1ccc2sc(-c3cnc4ccc(Nc5ccc6c(c5)OCO6)nn34)cc2c1
InChIInChI=1S/C21H14N4O2S/c1-2-4-18-13(3-1)9-19(28-18)15-11-22-21-8-7-20(24-25(15)21)23-14-5-6-16-17(10-14)27-12-26-16/h1-11H,12H2,(H,23,24)
InChIKeyZDKYLSZHDIAWRH-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.08
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 78426116) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID78426116
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESc1ccc2sc(-c3cnc4ccc(Nc5ccc6c(c5)OCO6)nn34)cc2c1
InChIInChI=1S/C21H14N4O2S/c1-2-4-18-13(3-1)9-19(28-18)15-11-22-21-8-7-20(24-25(15)21)23-14-5-6-16-17(10-14)27-12-26-16/h1-11H,12H2,(H,23,24)
InChIKeyZDKYLSZHDIAWRH-UHFFFAOYSA-N
XLogP5.08
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 78426116) is N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is c1ccc2sc(-c3cnc4ccc(Nc5ccc6c(c5)OCO6)nn34)cc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is ZDKYLSZHDIAWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S/c1-2-4-18-13(3-1)9-19(28-18)15-11-22-21-8-7-20(24-25(15)21)23-14-5-6-16-17(10-14)27-12-26-16/h1-11H,12H2,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 386.44 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78426116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).