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

C31H28FN3O3S — CID 23832302

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

N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide (PubChem CID 23832302) has the molecular formula C31H28FN3O3S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
• PubChem CID: 23832302
• Molecular Formula: C31H28FN3O3S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C(=O)c5ccc(F)cc5)C5CCCCC5)C4=O)cc3)sc2c1
• InChI: InChI=1S/C31H28FN3O3S/c1-19-7-16-25-27(17-19)39-29(33-25)20-10-14-24(15-11-20)35-28(36)18-26(31(35)38)34(23-5-3-2-4-6-23)30(37)21-8-12-22(32)13-9-21/h7-17,23,26H,2-6,18H2,1H3
• InChIKey: WUOFXTZEEMCLCW-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.52
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 N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide?

The IUPAC name of N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide (CID 23832302) is N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide is Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C(=O)c5ccc(F)cc5)C5CCCCC5)C4=O)cc3)sc2c1.

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

The InChIKey is WUOFXTZEEMCLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3S/c1-19-7-16-25-27(17-19)39-29(33-25)20-10-14-24(15-11-20)35-28(36)18-26(31(35)38)34(23-5-3-2-4-6-23)30(37)21-8-12-22(32)13-9-21/h7-17,23,26H,2-6,18H2,1H3.

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

N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide has a molecular weight of 541.65 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-fluoro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 23832302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).