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

C30H25N5O5S — CID 178049177

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

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(4-phenyl-1,3-benzothiazol-2-yl)propan-2-yl]urea (PubChem CID 178049177) has the molecular formula C30H25N5O5S and a molecular weight of 567.63 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(4-phenyl-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-(4-phenyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
• PubChem CID: 178049177
• Molecular Formula: C30H25N5O5S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.16
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(4-phenyl-1,3-benzothiazol-2-yl)propan-2-yl]urea
• SMILES: CC(C)(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1nc2c(-c3ccccc3)cccc2s1
• InChI: InChI=1S/C30H25N5O5S/c1-30(2,28-33-24-18(9-6-10-22(24)41-28)16-7-4-3-5-8-16)34-29(40)31-17-11-12-19-20(15-17)27(39)35(26(19)38)21-13-14-23(36)32-25(21)37/h3-12,15,21H,13-14H2,1-2H3,(H2,31,34,40)(H,32,36,37)
• InChIKey: LNJSXEMOOMZNDS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-phenyl-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-(4-phenyl-1,3-benzothiazol-2-yl)propan-2-yl]urea (CID 178049177) is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(4-phenyl-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-(4-phenyl-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-(4-phenyl-1,3-benzothiazol-2-yl)propan-2-yl]urea is CC(C)(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1nc2c(-c3ccccc3)cccc2s1.

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

The InChIKey is LNJSXEMOOMZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O5S/c1-30(2,28-33-24-18(9-6-10-22(24)41-28)16-7-4-3-5-8-16)34-29(40)31-17-11-12-19-20(15-17)27(39)35(26(19)38)21-13-14-23(36)32-25(21)37/h3-12,15,21H,13-14H2,1-2H3,(H2,31,34,40)(H,32,36,37).

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

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(4-phenyl-1,3-benzothiazol-2-yl)propan-2-yl]urea has a molecular weight of 567.63 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-phenyl-1,3-benzothiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 178049177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).