2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C31H28FN3O3S — CID 169099084

About 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 169099084) has the molecular formula C31H28FN3O3S and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 169099084
• Molecular Formula: C31H28FN3O3S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.18
• IUPAC Name: 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(C4CCCCC4)cc3)cc2C1=O
• InChI: InChI=1S/C31H28FN3O3S/c32-24-12-13-27(36)26(17-24)28(29(37)34-31-33-14-15-39-31)35-18-23-11-10-22(16-25(23)30(35)38)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-17,19,28,36H,1-5,18H2,(H,33,34,37)
• InChIKey: JHAPSIRWZLTEIZ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 169099084) is 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(C4CCCCC4)cc3)cc2C1=O.

What is the InChIKey of 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is JHAPSIRWZLTEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3S/c32-24-12-13-27(36)26(17-24)28(29(37)34-31-33-14-15-39-31)35-18-23-11-10-22(16-25(23)30(35)38)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-17,19,28,36H,1-5,18H2,(H,33,34,37).

What are the key properties of 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 169099084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).