2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide

C20H16ClN3O3S — CID 8543370

IUPAC2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
SMILESC1OC2=C(O1)C=C(C=C2)C3=NN=C(C=C3)SCC(=O)NCC4=CC=C(C=C4)Cl
InChIInChI=1S/C20H16ClN3O3S/c21-15-4-1-13(2-5-15)10-22-19(25)11-28-20-8-6-16(23-24-20)14-3-7-17-18(9-14)27-12-26-17/h1-9H,10-12H2,(H,22,25)
InChIKeyORCNCYWIUWMRGZ-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.60
Rot. Bonds6

About 2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide

2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide (PubChem CID 8543370) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide
PubChem CID8543370
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.06
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
SMILESC1OC2=C(O1)C=C(C=C2)C3=NN=C(C=C3)SCC(=O)NCC4=CC=C(C=C4)Cl
InChIInChI=1S/C20H16ClN3O3S/c21-15-4-1-13(2-5-15)10-22-19(25)11-28-20-8-6-16(23-24-20)14-3-7-17-18(9-14)27-12-26-17/h1-9H,10-12H2,(H,22,25)
InChIKeyORCNCYWIUWMRGZ-UHFFFAOYSA-N
XLogP3.60
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity521

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-(3,4-Dimethoxyphenyl)-3-pyridazinyl]thio]-1-(1-pyrrolidinyl)ethanone
CID 649759
N-Cyclohexyl-2-[6-(3,4-dimethoxy-phenyl)-pyridazin-3-ylsulfanyl]-acetamide
CID 3228003
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
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 7206276
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
2-((6-(3,4-dimethoxyphenyl)pyridazin-3-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 16187100
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
2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(2-methoxyphenethyl)acetamide
CID 18562271
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205777

Frequently Asked Questions

What is the IUPAC name of 2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide?
The IUPAC name of 2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide (CID 8543370) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide?
The canonical SMILES for 2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide is C1OC2=C(O1)C=C(C=C2)C3=NN=C(C=C3)SCC(=O)NCC4=CC=C(C=C4)Cl.
What is the InChIKey of 2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide?
The InChIKey is ORCNCYWIUWMRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-15-4-1-13(2-5-15)10-22-19(25)11-28-20-8-6-16(23-24-20)14-3-7-17-18(9-14)27-12-26-17/h1-9H,10-12H2,(H,22,25).
What are the key properties of 2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide?
2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide has a molecular weight of 413.90 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((6-(benzo[d][1,3]dioxol-5-yl)pyridazin-3-yl)thio)-N-(4-chlorobenzyl)acetamide is sourced from PubChem (CID 8543370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).