N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide

C24H24N4O3S — CID 18573837

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2ccc3nc(-c4ccccc4)cn3n2)cc1OC
InChIInChI=1S/C24H24N4O3S/c1-30-20-9-8-17(14-21(20)31-2)12-13-25-23(29)16-32-24-11-10-22-26-19(15-28(22)27-24)18-6-4-3-5-7-18/h3-11,14-15H,12-13,16H2,1-2H3,(H,25,29)
InChIKeyPEXBMZVIZLLBLA-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.86
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide (PubChem CID 18573837) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
PubChem CID18573837
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2ccc3nc(-c4ccccc4)cn3n2)cc1OC
InChIInChI=1S/C24H24N4O3S/c1-30-20-9-8-17(14-21(20)31-2)12-13-25-23(29)16-32-24-11-10-22-26-19(15-28(22)27-24)18-6-4-3-5-7-18/h3-11,14-15H,12-13,16H2,1-2H3,(H,25,29)
InChIKeyPEXBMZVIZLLBLA-UHFFFAOYSA-N
XLogP3.86
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982057
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimidazo[1,2-a]pyridine-7-carboxamide
CID 108788428
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 166220873
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
CID 22581685
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42493426
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094396
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylquinolin-4-yl)oxyacetamide
CID 46298653
2-[6-(2,5-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7672932
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45499345

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide (CID 18573837) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide is COc1ccc(CCNC(=O)CSc2ccc3nc(-c4ccccc4)cn3n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide?
The InChIKey is PEXBMZVIZLLBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-30-20-9-8-17(14-21(20)31-2)12-13-25-23(29)16-32-24-11-10-22-26-19(15-28(22)27-24)18-6-4-3-5-7-18/h3-11,14-15H,12-13,16H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide has a molecular weight of 448.55 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide is sourced from PubChem (CID 18573837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).