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

C31H35N3O3S — CID 23859326

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

N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide (PubChem CID 23859326) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
• PubChem CID: 23859326
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C(=O)C5CCCCC5)C5CCCCC5)C4=O)cc3)sc2c1
• InChI: InChI=1S/C31H35N3O3S/c1-20-12-17-25-27(18-20)38-29(32-25)21-13-15-24(16-14-21)34-28(35)19-26(31(34)37)33(23-10-6-3-7-11-23)30(36)22-8-4-2-5-9-22/h12-18,22-23,26H,2-11,19H2,1H3
• InChIKey: KBWJQTJWOSYVGH-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	6.65
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-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide?

The IUPAC name of N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide (CID 23859326) is N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide.

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

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

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

The InChIKey is KBWJQTJWOSYVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-20-12-17-25-27(18-20)38-29(32-25)21-13-15-24(16-14-21)34-28(35)19-26(31(34)37)33(23-10-6-3-7-11-23)30(36)22-8-4-2-5-9-22/h12-18,22-23,26H,2-11,19H2,1H3.

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

N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 529.71 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 23859326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).