2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide

C21H19N3O3S — CID 7206276

IUPAC2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C
InChIInChI=1S/C21H19N3O3S/c1-13-4-3-5-16(14(13)2)22-20(25)11-28-21-9-7-17(23-24-21)15-6-8-18-19(10-15)27-12-26-18/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyYZQZQUAKFNPEBG-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.22
Rot. Bonds5

About 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide (PubChem CID 7206276) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
PubChem CID7206276
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C
InChIInChI=1S/C21H19N3O3S/c1-13-4-3-5-16(14(13)2)22-20(25)11-28-21-9-7-17(23-24-21)15-6-8-18-19(10-15)27-12-26-18/h3-10H,11-12H2,1-2H3,(H,22,25)
InChIKeyYZQZQUAKFNPEBG-UHFFFAOYSA-N
XLogP4.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Cyclohexyl-2-[6-(3,4-dimethoxy-phenyl)-pyridazin-3-ylsulfanyl]-acetamide
CID 3228003
2-[6-(3,4-Dimethoxy-phenyl)-pyridazin-3-ylsulfanyl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 3228046
N-(3,4-dimethoxyphenethyl)-2-((6-phenylpyridazin-3-yl)thio)acetamide
CID 3228049
N-cyclopentyl-2-((6-(3,4-dimethoxyphenyl)pyridazin-3-yl)thio)acetamide
CID 7205812
3-(1,3-Benzodioxol-5-yl)-6-benzylsulfanylpyridazine
CID 7206266
3-(1,3-Benzodioxol-5-yl)-6-[(4-fluorophenyl)methylsulfanyl]pyridazine
CID 7206270
3-(1,3-Benzodioxol-5-yl)-6-[(4-methylphenyl)methylsulfanyl]pyridazine
CID 7206274
N-(4-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 7206282
3-(1,3-Benzodioxol-5-yl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine
CID 7206318
N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 7206324
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 7206330
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(2-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502784

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide (CID 7206276) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is YZQZQUAKFNPEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-4-3-5-16(14(13)2)22-20(25)11-28-21-9-7-17(23-24-21)15-6-8-18-19(10-15)27-12-26-18/h3-10H,11-12H2,1-2H3,(H,22,25).
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide?
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 7206276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).