N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide

C22H18N4O4S — CID 22581675

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cn3nc(SCC(=O)Nc4ccc5c(c4)OCO5)ccc3n2)cc1
InChIInChI=1S/C22H18N4O4S/c1-28-16-5-2-14(3-6-16)17-11-26-20(24-17)8-9-22(25-26)31-12-21(27)23-15-4-7-18-19(10-15)30-13-29-18/h2-11H,12-13H2,1H3,(H,23,27)
InChIKeyPEQUJXLMMKAPGS-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.86
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide (PubChem CID 22581675) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide
PubChem CID22581675
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cn3nc(SCC(=O)Nc4ccc5c(c4)OCO5)ccc3n2)cc1
InChIInChI=1S/C22H18N4O4S/c1-28-16-5-2-14(3-6-16)17-11-26-20(24-17)8-9-22(25-26)31-12-21(27)23-15-4-7-18-19(10-15)30-13-29-18/h2-11H,12-13H2,1H3,(H,23,27)
InChIKeyPEQUJXLMMKAPGS-UHFFFAOYSA-N
XLogP3.86
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide (CID 22581675) is N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide is COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc5c(c4)OCO5)ccc3n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide?
The InChIKey is PEQUJXLMMKAPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-28-16-5-2-14(3-6-16)17-11-26-20(24-17)8-9-22(25-26)31-12-21(27)23-15-4-7-18-19(10-15)30-13-29-18/h2-11H,12-13H2,1H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide has a molecular weight of 434.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]sulfanylacetamide is sourced from PubChem (CID 22581675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).