2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione

C23H22N4O4S — CID 172610975

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 172610975) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 172610975
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione
• SMILES: Cc1cc(C2=CCN(Cc3ccc4c(c3)C(=O)N(N3CCC(=O)NC3=O)C4=O)CC2)cs1
• InChI: InChI=1S/C23H22N4O4S/c1-14-10-17(13-32-14)16-4-7-25(8-5-16)12-15-2-3-18-19(11-15)22(30)27(21(18)29)26-9-6-20(28)24-23(26)31/h2-4,10-11,13H,5-9,12H2,1H3,(H,24,28,31)
• InChIKey: BHUAHCVZGZDTDS-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione (CID 172610975) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione is Cc1cc(C2=CCN(Cc3ccc4c(c3)C(=O)N(N3CCC(=O)NC3=O)C4=O)CC2)cs1.

What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is BHUAHCVZGZDTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-14-10-17(13-32-14)16-4-7-25(8-5-16)12-15-2-3-18-19(11-15)22(30)27(21(18)29)26-9-6-20(28)24-23(26)31/h2-4,10-11,13H,5-9,12H2,1H3,(H,24,28,31).

What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione?

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 450.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(5-methylthiophen-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172610975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).