N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C31H27FN4O3S — CID 24983387

About N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 24983387) has the molecular formula C31H27FN4O3S and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• PubChem CID: 24983387
• Molecular Formula: C31H27FN4O3S
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.18
• IUPAC Name: N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• SMILES: CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccccc5)noc4C)cc3F)c2s1
• InChI: InChI=1S/C31H27FN4O3S/c1-4-36(5-2)17-9-12-23-19-25-30(40-23)27(15-16-33-25)38-26-14-13-22(18-24(26)32)34-31(37)28-20(3)39-35-29(28)21-10-7-6-8-11-21/h6-8,10-11,13-16,18-19H,4-5,17H2,1-3H3,(H,34,37)
• InChIKey: HYTOBDALCZPRDB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 24983387) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccccc5)noc4C)cc3F)c2s1.

What is the InChIKey of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The InChIKey is HYTOBDALCZPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S/c1-4-36(5-2)17-9-12-23-19-25-30(40-23)27(15-16-33-25)38-26-14-13-22(18-24(26)32)34-31(37)28-20(3)39-35-29(28)21-10-7-6-8-11-21/h6-8,10-11,13-16,18-19H,4-5,17H2,1-3H3,(H,34,37).

What are the key properties of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 24983387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).