N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide

C22H24N6OS — CID 24600197

IUPACN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1cc(C)n(-c2ccc(SCC(=O)N(CCC#N)c3ccc(C)c(C)c3)nn2)n1
InChIInChI=1S/C22H24N6OS/c1-15-6-7-19(12-16(15)2)27(11-5-10-23)22(29)14-30-21-9-8-20(24-25-21)28-18(4)13-17(3)26-28/h6-9,12-13H,5,11,14H2,1-4H3
InChIKeyQDWFYAGPYCPRCC-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.93
Rot. Bonds7

About N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 24600197) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide
PubChem CID24600197
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1cc(C)n(-c2ccc(SCC(=O)N(CCC#N)c3ccc(C)c(C)c3)nn2)n1
InChIInChI=1S/C22H24N6OS/c1-15-6-7-19(12-16(15)2)27(11-5-10-23)22(29)14-30-21-9-8-20(24-25-21)28-18(4)13-17(3)26-28/h6-9,12-13H,5,11,14H2,1-4H3
InChIKeyQDWFYAGPYCPRCC-UHFFFAOYSA-N
XLogP3.93
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55424586
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46667912
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 42326083
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43067884
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide
CID 16603056
1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
CID 17463551
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 78833376
N-(2-cyanoethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 42381688
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669556

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide (CID 24600197) is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide is Cc1cc(C)n(-c2ccc(SCC(=O)N(CCC#N)c3ccc(C)c(C)c3)nn2)n1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is QDWFYAGPYCPRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15-6-7-19(12-16(15)2)27(11-5-10-23)22(29)14-30-21-9-8-20(24-25-21)28-18(4)13-17(3)26-28/h6-9,12-13H,5,11,14H2,1-4H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide?
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 420.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 24600197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).