N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H24N6OS2 — CID 24579519

IUPACN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nncn3CCc3cccs3)c2C)cc1
InChIInChI=1S/C22H24N6OS2/c1-15-6-8-18(9-7-15)28-17(3)21(16(2)26-28)24-20(29)13-31-22-25-23-14-27(22)11-10-19-5-4-12-30-19/h4-9,12,14H,10-11,13H2,1-3H3,(H,24,29)
InChIKeyFCKSWXAUTONNNQ-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.42
Rot. Bonds8

About N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24579519) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24579519
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nncn3CCc3cccs3)c2C)cc1
InChIInChI=1S/C22H24N6OS2/c1-15-6-8-18(9-7-15)28-17(3)21(16(2)26-28)24-20(29)13-31-22-25-23-14-27(22)11-10-19-5-4-12-30-19/h4-9,12,14H,10-11,13H2,1-3H3,(H,24,29)
InChIKeyFCKSWXAUTONNNQ-UHFFFAOYSA-N
XLogP4.42
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24587232
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 7977450
N-(3-chloro-2-methylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282883
N-(2-bromophenyl)-2-[[2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 24579555
N-(2-ethoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51294511
N-cyclooctyl-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37282895
3-methyl-1-phenyl-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-4-carbonitrile
CID 24623017
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42981060
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16580648
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34398137
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528207
N-(4-bromo-2-chlorophenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24579593

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24579519) is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CSc3nncn3CCc3cccs3)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FCKSWXAUTONNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS2/c1-15-6-8-18(9-7-15)28-17(3)21(16(2)26-28)24-20(29)13-31-22-25-23-14-27(22)11-10-19-5-4-12-30-19/h4-9,12,14H,10-11,13H2,1-3H3,(H,24,29).
What are the key properties of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 452.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24579519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).