piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate

C26H26FN4O4S+ — CID 148611274

About piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate

piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate (PubChem CID 148611274) has the molecular formula C26H26FN4O4S+ and a molecular weight of 509.58 g/mol. Its IUPAC name is piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate.

Molecular Properties

• Compound Name: piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate
• PubChem CID: 148611274
• Molecular Formula: C26H26FN4O4S+
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.17
• IUPAC Name: piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate
• SMILES: C[n+]1cc[nH]c1-c1cc2nccc(Oc3ccc(CC(=O)CC(=O)OC4CCNCC4)cc3F)c2s1
• InChI: InChI=1S/C26H25FN4O4S/c1-31-11-10-30-26(31)23-15-20-25(36-23)22(6-9-29-20)35-21-3-2-16(13-19(21)27)12-17(32)14-24(33)34-18-4-7-28-8-5-18/h2-3,6,9-11,13,15,18,28H,4-5,7-8,12,14H2,1H3/p+1
• InChIKey: CGBZNRPQALGLCZ-UHFFFAOYSA-O
• XLogP: 3.84
• TPSA: 97.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate?

The IUPAC name of piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate (CID 148611274) is piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate.

What is the SMILES notation for piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate?

The canonical SMILES for piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate is C[n+]1cc[nH]c1-c1cc2nccc(Oc3ccc(CC(=O)CC(=O)OC4CCNCC4)cc3F)c2s1.

What is the InChIKey of piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate?

The InChIKey is CGBZNRPQALGLCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25FN4O4S/c1-31-11-10-30-26(31)23-15-20-25(36-23)22(6-9-29-20)35-21-3-2-16(13-19(21)27)12-17(32)14-24(33)34-18-4-7-28-8-5-18/h2-3,6,9-11,13,15,18,28H,4-5,7-8,12,14H2,1H3/p+1.

What are the key properties of piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate?

piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate has a molecular weight of 509.58 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-4-yl 4-[3-fluoro-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate is sourced from PubChem (CID 148611274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).