2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C21H26FN5O2S — CID 143320350

About 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 143320350) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 143320350
• Molecular Formula: C21H26FN5O2S
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.18
• IUPAC Name: 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• SMILES: CCNCCNCc1nc(-c2ccc(F)cc2)c(-c2nc(C(=O)NC(C)C)cs2)o1
• InChI: InChI=1S/C21H26FN5O2S/c1-4-23-9-10-24-11-17-27-18(14-5-7-15(22)8-6-14)19(29-17)21-26-16(12-30-21)20(28)25-13(2)3/h5-8,12-13,23-24H,4,9-11H2,1-3H3,(H,25,28)
• InChIKey: PJTIZDBGILVKKL-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 92.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 143320350) is 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CCNCCNCc1nc(-c2ccc(F)cc2)c(-c2nc(C(=O)NC(C)C)cs2)o1.

What is the InChIKey of 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The InChIKey is PJTIZDBGILVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S/c1-4-23-9-10-24-11-17-27-18(14-5-7-15(22)8-6-14)19(29-17)21-26-16(12-30-21)20(28)25-13(2)3/h5-8,12-13,23-24H,4,9-11H2,1-3H3,(H,25,28).

What are the key properties of 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(ethylamino)ethylamino]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143320350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).