1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea

C25H20N6O5S — CID 178049123

About 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea

1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea (PubChem CID 178049123) has the molecular formula C25H20N6O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
• PubChem CID: 178049123
• Molecular Formula: C25H20N6O5S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.12
• IUPAC Name: 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
• SMILES: C#Cc1cccc2sc(C(C)(C)NC(=O)Nc3ccc4c(n3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc12
• InChI: InChI=1S/C25H20N6O5S/c1-4-12-6-5-7-15-18(12)29-23(37-15)25(2,3)30-24(36)27-16-10-8-13-19(26-16)22(35)31(21(13)34)14-9-11-17(32)28-20(14)33/h1,5-8,10,14H,9,11H2,2-3H3,(H,28,32,33)(H2,26,27,30,36)
• InChIKey: GFKYHWNFPXLVAC-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 150.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The IUPAC name of 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea (CID 178049123) is 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The canonical SMILES for 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea is C#Cc1cccc2sc(C(C)(C)NC(=O)Nc3ccc4c(n3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc12.

What is the InChIKey of 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The InChIKey is GFKYHWNFPXLVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O5S/c1-4-12-6-5-7-15-18(12)29-23(37-15)25(2,3)30-24(36)27-16-10-8-13-19(26-16)22(35)31(21(13)34)14-9-11-17(32)28-20(14)33/h1,5-8,10,14H,9,11H2,2-3H3,(H,28,32,33)(H2,26,27,30,36).

What are the key properties of 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?

1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea has a molecular weight of 516.54 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxopyrrolo[3,4-b]pyridin-2-yl]-3-[2-(4-ethynyl-1,3-benzothiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 178049123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).