N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide

C31H29N3O4S — CID 23998820

About N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide

N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide (PubChem CID 23998820) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide
• PubChem CID: 23998820
• Molecular Formula: C31H29N3O4S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C(=O)COc5ccccc5)C5CCCC5)C4=O)cc3)sc2c1
• InChI: InChI=1S/C31H29N3O4S/c1-20-11-16-25-27(17-20)39-30(32-25)21-12-14-23(15-13-21)34-28(35)18-26(31(34)37)33(22-7-5-6-8-22)29(36)19-38-24-9-3-2-4-10-24/h2-4,9-17,22,26H,5-8,18-19H2,1H3
• InChIKey: SBVXNCXJVPMEDL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.75
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 N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide?

The IUPAC name of N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide (CID 23998820) is N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide?

The canonical SMILES for N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide is Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C(=O)COc5ccccc5)C5CCCC5)C4=O)cc3)sc2c1.

What is the InChIKey of N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide?

The InChIKey is SBVXNCXJVPMEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-20-11-16-25-27(17-20)39-30(32-25)21-12-14-23(15-13-21)34-28(35)18-26(31(34)37)33(22-7-5-6-8-22)29(36)19-38-24-9-3-2-4-10-24/h2-4,9-17,22,26H,5-8,18-19H2,1H3.

What are the key properties of N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide?

N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide has a molecular weight of 539.66 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 23998820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).