N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide

C15H24N4O5S2 — CID 146076551

IUPACN-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCS(=O)(=O)N1CCC(CC(=O)Nc2cnn(C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C15H24N4O5S2/c1-25(21,22)18-5-2-12(3-6-18)8-15(20)17-13-9-16-19(10-13)14-4-7-26(23,24)11-14/h9-10,12,14H,2-8,11H2,1H3,(H,17,20)
InChIKeyLJACJPXWIPKZJT-UHFFFAOYSA-N
MW404.51 g/mol
LogP0.24
Rot. Bonds5

About N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide

N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide (PubChem CID 146076551) has the molecular formula C15H24N4O5S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide
PubChem CID146076551
Molecular FormulaC15H24N4O5S2
Molecular Weight404.51 g/mol
Exact Mass404.12
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCS(=O)(=O)N1CCC(CC(=O)Nc2cnn(C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C15H24N4O5S2/c1-25(21,22)18-5-2-12(3-6-18)8-15(20)17-13-9-16-19(10-13)14-4-7-26(23,24)11-14/h9-10,12,14H,2-8,11H2,1H3,(H,17,20)
InChIKeyLJACJPXWIPKZJT-UHFFFAOYSA-N
XLogP0.24
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide (CID 146076551) is N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide is CS(=O)(=O)N1CCC(CC(=O)Nc2cnn(C3CCS(=O)(=O)C3)c2)CC1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The InChIKey is LJACJPXWIPKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5S2/c1-25(21,22)18-5-2-12(3-6-18)8-15(20)17-13-9-16-19(10-13)14-4-7-26(23,24)11-14/h9-10,12,14H,2-8,11H2,1H3,(H,17,20).
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide has a molecular weight of 404.51 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide is sourced from PubChem (CID 146076551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).