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

C25H18N6O3S — CID 137353256

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

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137353256) has the molecular formula C25H18N6O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 137353256
• Molecular Formula: C25H18N6O3S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.12
• IUPAC Name: 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Nc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncccc2O)C3)cn1
• InChI: InChI=1S/C25H18N6O3S/c26-20-8-6-16(13-29-20)4-3-15-5-7-17-14-31(24(34)18(17)12-15)22(21-19(32)2-1-9-27-21)23(33)30-25-28-10-11-35-25/h1-2,5-13,22,32H,14H2,(H2,26,29)(H,28,30,33)
• InChIKey: XDCVPLXIQOWNFW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide (CID 137353256) is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide is Nc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncccc2O)C3)cn1.

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

The InChIKey is XDCVPLXIQOWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3S/c26-20-8-6-16(13-29-20)4-3-15-5-7-17-14-31(24(34)18(17)12-15)22(21-19(32)2-1-9-27-21)23(33)30-25-28-10-11-35-25/h1-2,5-13,22,32H,14H2,(H2,26,29)(H,28,30,33).

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

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 482.53 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-hydroxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137353256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).