N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide

C34H33N3O3S — CID 23888598

About N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide (PubChem CID 23888598) has the molecular formula C34H33N3O3S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
• PubChem CID: 23888598
• Molecular Formula: C34H33N3O3S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.22
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
• SMILES: Cc1cccc(C(=O)N(CCC2=CCCCC2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)c1
• InChI: InChI=1S/C34H33N3O3S/c1-22-7-6-10-26(19-22)33(39)36(18-17-24-8-4-3-5-9-24)29-21-31(38)37(34(29)40)27-14-12-25(13-15-27)32-35-28-16-11-23(2)20-30(28)41-32/h6-8,10-16,19-20,29H,3-5,9,17-18,21H2,1-2H3
• InChIKey: BHHAKJMNLCCXLM-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide (CID 23888598) is N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide is Cc1cccc(C(=O)N(CCC2=CCCCC2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)c1.

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

The InChIKey is BHHAKJMNLCCXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3S/c1-22-7-6-10-26(19-22)33(39)36(18-17-24-8-4-3-5-9-24)29-21-31(38)37(34(29)40)27-14-12-25(13-15-27)32-35-28-16-11-23(2)20-30(28)41-32/h6-8,10-16,19-20,29H,3-5,9,17-18,21H2,1-2H3.

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

N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide has a molecular weight of 563.72 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 23888598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).