N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide

C33H30FN7O5S — CID 58236581

About N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide

N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide (PubChem CID 58236581) has the molecular formula C33H30FN7O5S and a molecular weight of 655.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide
• PubChem CID: 58236581
• Molecular Formula: C33H30FN7O5S
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.20
• IUPAC Name: N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5cccc(-c6cnco6)c5)cc4F)c3s2)n1C
• InChI: InChI=1S/C33H30FN7O5S/c1-41-23(16-35-10-11-44-2)17-38-33(41)29-14-25-32(47-29)27(8-9-37-25)46-26-7-6-22(13-24(26)34)40-31(43)15-30(42)39-21-5-3-4-20(12-21)28-18-36-19-45-28/h3-9,12-14,17-19,35H,10-11,15-16H2,1-2H3,(H,39,42)(H,40,43)
• InChIKey: XHFJMTCBNYUJSG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 145.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide?

The IUPAC name of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide (CID 58236581) is N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide.

What is the SMILES notation for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide?

The canonical SMILES for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5cccc(-c6cnco6)c5)cc4F)c3s2)n1C.

What is the InChIKey of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide?

The InChIKey is XHFJMTCBNYUJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O5S/c1-41-23(16-35-10-11-44-2)17-38-33(41)29-14-25-32(47-29)27(8-9-37-25)46-26-7-6-22(13-24(26)34)40-31(43)15-30(42)39-21-5-3-4-20(12-21)28-18-36-19-45-28/h3-9,12-14,17-19,35H,10-11,15-16H2,1-2H3,(H,39,42)(H,40,43).

What are the key properties of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide?

N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide has a molecular weight of 655.71 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]propanediamide is sourced from PubChem (CID 58236581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).