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

C21H18N4O4S — CID 15944850

IUPACN-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C21H18N4O4S/c1-13(26)22-15-3-5-16(6-4-15)23-20(27)11-30-21-9-7-17(24-25-21)14-2-8-18-19(10-14)29-12-28-18/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyGCSMEZOMADDJCX-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.56
Rot. Bonds6

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

N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 15944850) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
PubChem CID15944850
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIInChI=1S/C21H18N4O4S/c1-13(26)22-15-3-5-16(6-4-15)23-20(27)11-30-21-9-7-17(24-25-21)14-2-8-18-19(10-14)29-12-28-18/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyGCSMEZOMADDJCX-UHFFFAOYSA-N
XLogP3.56
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide (CID 15944850) is N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide is CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is GCSMEZOMADDJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13(26)22-15-3-5-16(6-4-15)23-20(27)11-30-21-9-7-17(24-25-21)14-2-8-18-19(10-14)29-12-28-18/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide?
N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 422.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 15944850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).