piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate

C25H24FN5O4S — CID 66649413

About piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate

piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate (PubChem CID 66649413) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate.

Molecular Properties

• Compound Name: piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate
• PubChem CID: 66649413
• Molecular Formula: C25H24FN5O4S
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.15
• IUPAC Name: piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate
• SMILES: Cn1ccnc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)OC4CCNCC4)cc3F)c2s1
• InChI: InChI=1S/C25H24FN5O4S/c1-31-11-10-30-24(31)20-13-17-22(36-20)19(6-9-29-17)35-18-3-2-14(12-16(18)26)21(23(27)32)25(33)34-15-4-7-28-8-5-15/h2-3,6,9-13,15,21,28H,4-5,7-8H2,1H3,(H2,27,32)
• InChIKey: HNHVJKZCXHEKFS-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate?

The IUPAC name of piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate (CID 66649413) is piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate.

What is the SMILES notation for piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate?

The canonical SMILES for piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate is Cn1ccnc1-c1cc2nccc(Oc3ccc(C(C(N)=O)C(=O)OC4CCNCC4)cc3F)c2s1.

What is the InChIKey of piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate?

The InChIKey is HNHVJKZCXHEKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-31-11-10-30-24(31)20-13-17-22(36-20)19(6-9-29-17)35-18-3-2-14(12-16(18)26)21(23(27)32)25(33)34-15-4-7-28-8-5-15/h2-3,6,9-13,15,21,28H,4-5,7-8H2,1H3,(H2,27,32).

What are the key properties of piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate?

piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate has a molecular weight of 509.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-4-yl 3-amino-2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxopropanoate is sourced from PubChem (CID 66649413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).