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

C20H17N3O4S — CID 7502861

IUPACN-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1cccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C20H17N3O4S/c1-25-15-4-2-3-13(9-15)16-6-8-20(23-22-16)28-11-19(24)21-14-5-7-17-18(10-14)27-12-26-17/h2-10H,11-12H2,1H3,(H,21,24)
InChIKeyYYGMGBKHKSKEPL-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.61
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 7502861) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID7502861
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1cccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C20H17N3O4S/c1-25-15-4-2-3-13(9-15)16-6-8-20(23-22-16)28-11-19(24)21-14-5-7-17-18(10-14)27-12-26-17/h2-10H,11-12H2,1H3,(H,21,24)
InChIKeyYYGMGBKHKSKEPL-UHFFFAOYSA-N
XLogP3.61
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[6-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyridazin-3-yl]sulfanylacetamide
CID 18562630
N-(3-fluorophenyl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502874
N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 26842585
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7206319
N-(furan-2-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936677
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 7502877
N-(3-methoxyphenyl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502738
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4254442
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971540
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042400
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7502849
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4314806

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide (CID 7502861) is N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide is COc1cccc(-c2ccc(SCC(=O)Nc3ccc4c(c3)OCO4)nn2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is YYGMGBKHKSKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-25-15-4-2-3-13(9-15)16-6-8-20(23-22-16)28-11-19(24)21-14-5-7-17-18(10-14)27-12-26-17/h2-10H,11-12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 395.44 g/mol, XLogP of 3.61, 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-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 7502861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).