1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione

C25H28N4O2S — CID 3314754

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione (PubChem CID 3314754) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
• PubChem CID: 3314754
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C)C5CCN(C)CC5)C4=O)cc3)sc2c1
• InChI: InChI=1S/C25H28N4O2S/c1-16-4-9-20-22(14-16)32-24(26-20)17-5-7-19(8-6-17)29-23(30)15-21(25(29)31)28(3)18-10-12-27(2)13-11-18/h4-9,14,18,21H,10-13,15H2,1-3H3
• InChIKey: WVOJUYHAURCHPJ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?

The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione (CID 3314754) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione is Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C)C5CCN(C)CC5)C4=O)cc3)sc2c1.

What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?

The InChIKey is WVOJUYHAURCHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-4-9-20-22(14-16)32-24(26-20)17-5-7-19(8-6-17)29-23(30)15-21(25(29)31)28(3)18-10-12-27(2)13-11-18/h4-9,14,18,21H,10-13,15H2,1-3H3.

What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione?

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione has a molecular weight of 448.59 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 3314754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).