1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H30N4O4S2 — CID 46522551

About 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 46522551) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• PubChem CID: 46522551
• Molecular Formula: C21H30N4O4S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• SMILES: CC1CCN(C(CNC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)c2cccs2)CC1
• InChI: InChI=1S/C21H30N4O4S2/c1-15-6-9-24(10-7-15)18(19-3-2-11-30-19)13-22-21(27)17-4-5-20(26)25(23-17)16-8-12-31(28,29)14-16/h2-3,11,15-16,18H,4-10,12-14H2,1H3,(H,22,27)
• InChIKey: VLEZASWNCTVPDD-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 46522551) is 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CC1CCN(C(CNC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)c2cccs2)CC1.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The InChIKey is VLEZASWNCTVPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-15-6-9-24(10-7-15)18(19-3-2-11-30-19)13-22-21(27)17-4-5-20(26)25(23-17)16-8-12-31(28,29)14-16/h2-3,11,15-16,18H,4-10,12-14H2,1H3,(H,22,27).

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 46522551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).