1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea

C25H22FN5O6S — CID 178048991

About 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea (PubChem CID 178048991) has the molecular formula C25H22FN5O6S and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea
• PubChem CID: 178048991
• Molecular Formula: C25H22FN5O6S
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.13
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea
• SMILES: COc1ccc(F)c2sc(C(C)(C)NC(=O)Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc12
• InChI: InChI=1S/C25H22FN5O6S/c1-25(2,23-29-18-16(37-3)8-6-14(26)19(18)38-23)30-24(36)27-11-4-5-12-13(10-11)22(35)31(21(12)34)15-7-9-17(32)28-20(15)33/h4-6,8,10,15H,7,9H2,1-3H3,(H2,27,30,36)(H,28,32,33)
• InChIKey: LHZAZQCHNBJNBS-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	2.90
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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea (CID 178048991) is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea is COc1ccc(F)c2sc(C(C)(C)NC(=O)Nc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc12.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

The InChIKey is LHZAZQCHNBJNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O6S/c1-25(2,23-29-18-16(37-3)8-6-14(26)19(18)38-23)30-24(36)27-11-4-5-12-13(10-11)22(35)31(21(12)34)15-7-9-17(32)28-20(15)33/h4-6,8,10,15H,7,9H2,1-3H3,(H2,27,30,36)(H,28,32,33).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea?

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea has a molecular weight of 539.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(7-fluoro-4-methoxy-1,3-benzothiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 178048991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).