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

C28H21N5O4S — CID 90388675

IUPAC1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESNc1ccc2c(c1)OCO2.c1ccc2sc(-c3cnc4ccc(Nc5ccc6c(c5)OCO6)nn34)cc2c1
InChIInChI=1S/C21H14N4O2S.C7H7NO2/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;8-5-1-2-6-7(3-5)10-4-9-6/h1-11H,12H2,(H,23,24);1-3H,4,8H2
InChIKeyWKZPLZGANRTTGF-UHFFFAOYSA-N
MW523.57 g/mol
LogP6.08
Rot. Bonds3

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

1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388675) has the molecular formula C28H21N5O4S and a molecular weight of 523.57 g/mol. Its IUPAC name is 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388675
Molecular FormulaC28H21N5O4S
Molecular Weight523.57 g/mol
Exact Mass523.13
IUPAC Name1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESNc1ccc2c(c1)OCO2.c1ccc2sc(-c3cnc4ccc(Nc5ccc6c(c5)OCO6)nn34)cc2c1
InChIInChI=1S/C21H14N4O2S.C7H7NO2/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;8-5-1-2-6-7(3-5)10-4-9-6/h1-11H,12H2,(H,23,24);1-3H,4,8H2
InChIKeyWKZPLZGANRTTGF-UHFFFAOYSA-N
XLogP6.08
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90388675) is 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is Nc1ccc2c(c1)OCO2.c1ccc2sc(-c3cnc4ccc(Nc5ccc6c(c5)OCO6)nn34)cc2c1.
What is the InChIKey of 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is WKZPLZGANRTTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S.C7H7NO2/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;8-5-1-2-6-7(3-5)10-4-9-6/h1-11H,12H2,(H,23,24);1-3H,4,8H2.
What are the key properties of 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 523.57 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-amine;N-(1,3-benzodioxol-5-yl)-3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).