1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea

C26H25N5O6S — CID 178049455

About 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea (PubChem CID 178049455) has the molecular formula C26H25N5O6S and a molecular weight of 535.58 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea
• PubChem CID: 178049455
• Molecular Formula: C26H25N5O6S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.15
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea
• SMILES: CCC(C)(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C26H25N5O6S/c1-4-26(2,24-28-17-8-6-14(37-3)12-19(17)38-24)30-25(36)27-13-5-7-15-16(11-13)23(35)31(22(15)34)18-9-10-20(32)29-21(18)33/h5-8,11-12,18H,4,9-10H2,1-3H3,(H2,27,30,36)(H,29,32,33)
• InChIKey: FOLYASBQMGDGJT-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.15
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-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea (CID 178049455) is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea.

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

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea is CCC(C)(NC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1nc2ccc(OC)cc2s1.

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

The InChIKey is FOLYASBQMGDGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-4-26(2,24-28-17-8-6-14(37-3)12-19(17)38-24)30-25(36)27-13-5-7-15-16(11-13)23(35)31(22(15)34)18-9-10-20(32)29-21(18)33/h5-8,11-12,18H,4,9-10H2,1-3H3,(H2,27,30,36)(H,29,32,33).

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

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea has a molecular weight of 535.58 g/mol, XLogP of 3.15, 6 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-(6-methoxy-1,3-benzothiazol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 178049455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).