N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C23H22N6O3S — CID 18562829

IUPACN-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1
InChIInChI=1S/C23H22N6O3S/c1-32-18-9-7-17(8-10-18)25-21(30)15-33-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)16-5-3-2-4-6-16/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30)
InChIKeyIIGBQJVWRPOWLT-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.84
Rot. Bonds9

About N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562829) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID18562829
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1
InChIInChI=1S/C23H22N6O3S/c1-32-18-9-7-17(8-10-18)25-21(30)15-33-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)16-5-3-2-4-6-16/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30)
InChIKeyIIGBQJVWRPOWLT-UHFFFAOYSA-N
XLogP2.84
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-ethyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
CID 141473863
N-(4-methoxyphenyl)-2-{[1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
CID 993512
2-fluoro-N-[2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2976094
N-(2-furylmethyl)-2-{[3-(4-methylphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide
CID 3235860
2-{[3-(4-ethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}-N-(2-furylmethyl)acetamide
CID 3238499
N-(2-furanylmethyl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]acetamide
CID 3239237
2-{[3-(4-methoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3239979
2-[[3-(4-Ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3241206
N-(4-methoxyphenyl)-2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylacetamide
CID 3695338
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118134
N-(4-ethoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190688
1-(4-Methoxyphenyl)-2-((3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)ethanone
CID 7190801

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562829) is N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1.
What is the InChIKey of N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is IIGBQJVWRPOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-32-18-9-7-17(8-10-18)25-21(30)15-33-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)16-5-3-2-4-6-16/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30).
What are the key properties of N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 462.54 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).