N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide

C22H18N4O3S — CID 22581685

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
SMILESO=C(CSc1ccc2nc(-c3ccccc3)cn2n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O3S/c27-21(23-11-15-6-7-18-19(10-15)29-14-28-18)13-30-22-9-8-20-24-17(12-26(20)25-22)16-4-2-1-3-5-16/h1-10,12H,11,13-14H2,(H,23,27)
InChIKeyXIFWGOAVPFNKOK-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.53
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide (PubChem CID 22581685) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
PubChem CID22581685
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
SMILESO=C(CSc1ccc2nc(-c3ccccc3)cn2n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O3S/c27-21(23-11-15-6-7-18-19(10-15)29-14-28-18)13-30-22-9-8-20-24-17(12-26(20)25-22)16-4-2-1-3-5-16/h1-10,12H,11,13-14H2,(H,23,27)
InChIKeyXIFWGOAVPFNKOK-UHFFFAOYSA-N
XLogP3.53
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 4779906
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982055
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
CID 18573837
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156989
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
CID 7522419
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872
N-(1,3-benzodioxol-5-ylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256671
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 4814207
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 8543370

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide (CID 22581685) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide is O=C(CSc1ccc2nc(-c3ccccc3)cn2n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide?
The InChIKey is XIFWGOAVPFNKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c27-21(23-11-15-6-7-18-19(10-15)29-14-28-18)13-30-22-9-8-20-24-17(12-26(20)25-22)16-4-2-1-3-5-16/h1-10,12H,11,13-14H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide has a molecular weight of 418.48 g/mol, XLogP of 3.53, 6 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-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide is sourced from PubChem (CID 22581685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).