N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide

C16H26N4O3S — CID 17495074

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCC(C)CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H26N4O3S/c1-12-3-6-19(7-4-12)10-16(21)17-15-9-13(2)18-20(15)14-5-8-24(22,23)11-14/h9,12,14H,3-8,10-11H2,1-2H3,(H,17,21)
InChIKeyCOWLFQZQAQGLCN-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.22
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide (PubChem CID 17495074) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
PubChem CID17495074
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCC(C)CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H26N4O3S/c1-12-3-6-19(7-4-12)10-16(21)17-15-9-13(2)18-20(15)14-5-8-24(22,23)11-14/h9,12,14H,3-8,10-11H2,1-2H3,(H,17,21)
InChIKeyCOWLFQZQAQGLCN-UHFFFAOYSA-N
XLogP1.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide (CID 17495074) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide is Cc1cc(NC(=O)CN2CCC(C)CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The InChIKey is COWLFQZQAQGLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-12-3-6-19(7-4-12)10-16(21)17-15-9-13(2)18-20(15)14-5-8-24(22,23)11-14/h9,12,14H,3-8,10-11H2,1-2H3,(H,17,21).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide has a molecular weight of 354.48 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-methylpiperidin-1-yl)acetamide is sourced from PubChem (CID 17495074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).