2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione

C29H30N6O4S — CID 172611180

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 172611180) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 172611180
• Molecular Formula: C29H30N6O4S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.20
• IUPAC Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione
• SMILES: Cc1nc(C2CCN(Cc3ccc4c(c3)C(=O)N(N3CCC(=O)NC3=O)C4=O)CC2)c2c3c(sc2n1)CCCC3
• InChI: InChI=1S/C29H30N6O4S/c1-16-30-25(24-20-4-2-3-5-22(20)40-26(24)31-16)18-8-11-33(12-9-18)15-17-6-7-19-21(14-17)28(38)35(27(19)37)34-13-10-23(36)32-29(34)39/h6-7,14,18H,2-5,8-13,15H2,1H3,(H,32,36,39)
• InChIKey: QFMCDUAVOFKBRX-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione (CID 172611180) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione is Cc1nc(C2CCN(Cc3ccc4c(c3)C(=O)N(N3CCC(=O)NC3=O)C4=O)CC2)c2c3c(sc2n1)CCCC3.

What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is QFMCDUAVOFKBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-16-30-25(24-20-4-2-3-5-22(20)40-26(24)31-16)18-8-11-33(12-9-18)15-17-6-7-19-21(14-17)28(38)35(27(19)37)34-13-10-23(36)32-29(34)39/h6-7,14,18H,2-5,8-13,15H2,1H3,(H,32,36,39).

What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione?

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 558.66 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172611180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).