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

C21H17N3O4S — CID 7206324

IUPACN-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C21H17N3O4S/c1-13(25)14-3-2-4-16(9-14)22-20(26)11-29-21-8-6-17(23-24-21)15-5-7-18-19(10-15)28-12-27-18/h2-10H,11-12H2,1H3,(H,22,26)
InChIKeySOKHUHXVYUCNGA-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.81
Rot. Bonds6

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

N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 7206324) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
PubChem CID7206324
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C21H17N3O4S/c1-13(25)14-3-2-4-16(9-14)22-20(26)11-29-21-8-6-17(23-24-21)15-5-7-18-19(10-15)28-12-27-18/h2-10H,11-12H2,1H3,(H,22,26)
InChIKeySOKHUHXVYUCNGA-UHFFFAOYSA-N
XLogP3.81
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(3,4-Dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-phenylethanone
CID 7205820
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7206276
N-(4-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 7206282
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
N-[m-(6-methoxy-3-pyridazinyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
CID 7593500
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((6-(3,4-dimethoxyphenyl)pyridazin-3-yl)thio)acetamide
CID 16194848
N-[4-(Acetylamino)phenyl]-2-[[6-(1,3-benzodioxol-5-yl)-3-pyridazinyl]thio]acetamide
CID 15944850
N-(3-acetylphenyl)-2-((6-(3,4-dimethoxyphenyl)pyridazin-3-yl)thio)acetamide
CID 16188115
2-[6-(1,3-Benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-fluorophenyl)ethanone
CID 7206325
2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-fluorobenzyl)acetamide
CID 7502905
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,4-difluorophenyl)acetamide
CID 7502906

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide (CID 7206324) is N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide is CC(=O)c1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is SOKHUHXVYUCNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-13(25)14-3-2-4-16(9-14)22-20(26)11-29-21-8-6-17(23-24-21)15-5-7-18-19(10-15)28-12-27-18/h2-10H,11-12H2,1H3,(H,22,26).
What are the key properties of N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide?
N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 407.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 7206324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).