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

C19H26N6O3S — CID 55463949

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

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (PubChem CID 55463949) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
• PubChem CID: 55463949
• Molecular Formula: C19H26N6O3S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.18
• IUPAC Name: N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
• SMILES: Cc1cc(NC(=O)CN2CCN(c3ccccn3)CC2)n(C2CCS(=O)(=O)C2)n1
• InChI: InChI=1S/C19H26N6O3S/c1-15-12-18(25(22-15)16-5-11-29(27,28)14-16)21-19(26)13-23-7-9-24(10-8-23)17-4-2-3-6-20-17/h2-4,6,12,16H,5,7-11,13-14H2,1H3,(H,21,26)
• InChIKey: NOZVQENNFULMNB-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?

The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (CID 55463949) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is Cc1cc(NC(=O)CN2CCN(c3ccccn3)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-pyridin-2-ylpiperazin-1-yl)acetamide?

The InChIKey is NOZVQENNFULMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-15-12-18(25(22-15)16-5-11-29(27,28)14-16)21-19(26)13-23-7-9-24(10-8-23)17-4-2-3-6-20-17/h2-4,6,12,16H,5,7-11,13-14H2,1H3,(H,21,26).

What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyridin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 55463949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).