2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

C31H38N4O4S2 — CID 168739583

About 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 168739583) has the molecular formula C31H38N4O4S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
• PubChem CID: 168739583
• Molecular Formula: C31H38N4O4S2
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.23
• IUPAC Name: 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
• SMILES: CCN(CC)CCOCCOc1cccc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)c1
• InChI: InChI=1S/C31H38N4O4S2/c1-5-35(6-2)12-13-38-14-15-39-24-10-7-9-22(18-24)28-27(17-21(3)4)41-31(33-28)34-29-25(30(36)37)19-23(20-32-29)26-11-8-16-40-26/h7-11,16,18-21H,5-6,12-15,17H2,1-4H3,(H,36,37)(H,32,33,34)
• InChIKey: AKOODTJFOWUZTE-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

The IUPAC name of 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (CID 168739583) is 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is CCN(CC)CCOCCOc1cccc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)c1.

What is the InChIKey of 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

The InChIKey is AKOODTJFOWUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S2/c1-5-35(6-2)12-13-38-14-15-39-24-10-7-9-22(18-24)28-27(17-21(3)4)41-31(33-28)34-29-25(30(36)37)19-23(20-32-29)26-11-8-16-40-26/h7-11,16,18-21H,5-6,12-15,17H2,1-4H3,(H,36,37)(H,32,33,34).

What are the key properties of 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?

2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 594.80 g/mol, XLogP of 7.31, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 168739583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).