2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C18H26N6O3S2 — CID 56724360

IUPAC2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)Nc2nccs2)CC1
InChIInChI=1S/C18H26N6O3S2/c1-13-17(14(2)24(21-13)15-3-10-29(26,27)12-15)23-7-5-22(6-8-23)11-16(25)20-18-19-4-9-28-18/h4,9,15H,3,5-8,10-12H2,1-2H3,(H,19,20,25)
InChIKeyNWHDXYSDOZLPEV-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.08
Rot. Bonds5

About 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 56724360) has the molecular formula C18H26N6O3S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID56724360
Molecular FormulaC18H26N6O3S2
Molecular Weight438.58 g/mol
Exact Mass438.15
IUPAC Name2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)Nc2nccs2)CC1
InChIInChI=1S/C18H26N6O3S2/c1-13-17(14(2)24(21-13)15-3-10-29(26,27)12-15)23-7-5-22(6-8-23)11-16(25)20-18-19-4-9-28-18/h4,9,15H,3,5-8,10-12H2,1-2H3,(H,19,20,25)
InChIKeyNWHDXYSDOZLPEV-UHFFFAOYSA-N
XLogP1.08
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide
CID 56724363
N-(2,4-dimethylphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508190
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 90508186
N-(3,4-dimethylphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508249
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 56724358
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 90508242
N-(3,4-dimethoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508211
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 90508231
N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508203
ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90508179
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90506966
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 56724360) is 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)Nc2nccs2)CC1.
What is the InChIKey of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is NWHDXYSDOZLPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S2/c1-13-17(14(2)24(21-13)15-3-10-29(26,27)12-15)23-7-5-22(6-8-23)11-16(25)20-18-19-4-9-28-18/h4,9,15H,3,5-8,10-12H2,1-2H3,(H,19,20,25).
What are the key properties of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 438.58 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 56724360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).