2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one

C19H25N5O4S — CID 55369202

About 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one

2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 55369202) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

• Compound Name: 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
• PubChem CID: 55369202
• Molecular Formula: C19H25N5O4S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.16
• IUPAC Name: 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
• SMILES: O=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccncc2)CC1
• InChI: InChI=1S/C19H25N5O4S/c25-18-2-1-17(21-24(18)16-5-12-29(27,28)14-16)19(26)23-10-8-22(9-11-23)13-15-3-6-20-7-4-15/h3-4,6-7,16H,1-2,5,8-14H2
• InChIKey: JABRGAVPAVMCOQ-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 103.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?

The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 55369202) is 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?

The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is O=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccncc2)CC1.

What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?

The InChIKey is JABRGAVPAVMCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c25-18-2-1-17(21-24(18)16-5-12-29(27,28)14-16)19(26)23-10-8-22(9-11-23)13-15-3-6-20-7-4-15/h3-4,6-7,16H,1-2,5,8-14H2.

What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?

2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 419.51 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dioxothiolan-3-yl)-6-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 55369202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).