1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione

C29H27N3O3S — CID 167567721

About 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione

1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione (PubChem CID 167567721) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione
• PubChem CID: 167567721
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione
• SMILES: CC1(c2ccc3ccccc3c2)CC(=O)N(CC(=O)N2CCCC(c3nc4ccccc4s3)C2)C1=O
• InChI: InChI=1S/C29H27N3O3S/c1-29(22-13-12-19-7-2-3-8-20(19)15-22)16-25(33)32(28(29)35)18-26(34)31-14-6-9-21(17-31)27-30-23-10-4-5-11-24(23)36-27/h2-5,7-8,10-13,15,21H,6,9,14,16-18H2,1H3
• InChIKey: FMPFOACFYSLMPS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione (CID 167567721) is 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione is CC1(c2ccc3ccccc3c2)CC(=O)N(CC(=O)N2CCCC(c3nc4ccccc4s3)C2)C1=O.

What is the InChIKey of 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione?

The InChIKey is FMPFOACFYSLMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-29(22-13-12-19-7-2-3-8-20(19)15-22)16-25(33)32(28(29)35)18-26(34)31-14-6-9-21(17-31)27-30-23-10-4-5-11-24(23)36-27/h2-5,7-8,10-13,15,21H,6,9,14,16-18H2,1H3.

What are the key properties of 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione?

1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione has a molecular weight of 497.62 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methyl-3-naphthalen-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 167567721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).