1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea

C25H26N6O5S — CID 178049522

About 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea

1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea (PubChem CID 178049522) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
• PubChem CID: 178049522
• Molecular Formula: C25H26N6O5S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.17
• IUPAC Name: 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
• SMILES: COc1cc2sc(C(C)(C)NC(=O)Nc3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)nc2cc1C
• InChI: InChI=1S/C25H26N6O5S/c1-12-9-14-18(10-17(12)36-4)37-23(27-14)25(2,3)30-24(35)28-19-7-5-13-15(26-19)11-31(22(13)34)16-6-8-20(32)29-21(16)33/h5,7,9-10,16H,6,8,11H2,1-4H3,(H,29,32,33)(H2,26,28,30,35)
• InChIKey: BFBUTNHOJQDFPW-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
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 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The IUPAC name of 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea (CID 178049522) is 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The canonical SMILES for 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea is COc1cc2sc(C(C)(C)NC(=O)Nc3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)nc2cc1C.

What is the InChIKey of 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The InChIKey is BFBUTNHOJQDFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-12-9-14-18(10-17(12)36-4)37-23(27-14)25(2,3)30-24(35)28-19-7-5-13-15(26-19)11-31(22(13)34)16-6-8-20(32)29-21(16)33/h5,7,9-10,16H,6,8,11H2,1-4H3,(H,29,32,33)(H2,26,28,30,35).

What are the key properties of 1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea?

1-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea has a molecular weight of 522.59 g/mol, XLogP of 2.83, 5 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-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-3-[2-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 178049522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).