2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C29H22N4O3S — CID 158318874

About 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 158318874) has the molecular formula C29H22N4O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 158318874
• Molecular Formula: C29H22N4O3S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cn1
• InChI: InChI=1S/C29H22N4O3S/c1-19(34)15-24-12-10-21(17-31-24)8-7-20-9-11-23-18-33(28(36)25(23)16-20)26(22-5-3-2-4-6-22)27(35)32-29-30-13-14-37-29/h2-6,9-14,16-17,26H,15,18H2,1H3,(H,30,32,35)
• InChIKey: GOPFKPFJIMMKJX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 158318874) is 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cn1.

What is the InChIKey of 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is GOPFKPFJIMMKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3S/c1-19(34)15-24-12-10-21(17-31-24)8-7-20-9-11-23-18-33(28(36)25(23)16-20)26(22-5-3-2-4-6-22)27(35)32-29-30-13-14-37-29/h2-6,9-14,16-17,26H,15,18H2,1H3,(H,30,32,35).

What are the key properties of 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 506.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 158318874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).