2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C16H22N8O2S2 — CID 16880799

IUPAC2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2nnc(C)s2)n1CC
InChIInChI=1S/C16H22N8O2S2/c1-5-23-8-11(14(22-23)26-7-3)13-19-21-16(24(13)6-2)27-9-12(25)17-15-20-18-10(4)28-15/h8H,5-7,9H2,1-4H3,(H,17,20,25)
InChIKeyTXUGKPUMLZPUPK-UHFFFAOYSA-N
MW422.54 g/mol
LogP2.47
Rot. Bonds9

About 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 16880799) has the molecular formula C16H22N8O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID16880799
Molecular FormulaC16H22N8O2S2
Molecular Weight422.54 g/mol
Exact Mass422.13
IUPAC Name2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2nnc(C)s2)n1CC
InChIInChI=1S/C16H22N8O2S2/c1-5-23-8-11(14(22-23)26-7-3)13-19-21-16(24(13)6-2)27-9-12(25)17-15-20-18-10(4)28-15/h8H,5-7,9H2,1-4H3,(H,17,20,25)
InChIKeyTXUGKPUMLZPUPK-UHFFFAOYSA-N
XLogP2.47
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16880833
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4870603
2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3683637
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3213881
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16880776
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1373488
2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19718656
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16880907
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3181256
N-(4-chlorophenyl)-2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880713
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 16880702
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 16880744

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 16880799) is 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is CCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2nnc(C)s2)n1CC.
What is the InChIKey of 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is TXUGKPUMLZPUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2S2/c1-5-23-8-11(14(22-23)26-7-3)13-19-21-16(24(13)6-2)27-9-12(25)17-15-20-18-10(4)28-15/h8H,5-7,9H2,1-4H3,(H,17,20,25).
What are the key properties of 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 422.54 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 16880799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).