formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine

C28H28N4O4S — CID 66786867

About formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine

formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 66786867) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
• PubChem CID: 66786867
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
• SMILES: O=CO.c1ccc(CCN2CCN(Cc3coc4cc(Oc5nc6ncccc6s5)ccc34)CC2)cc1
• InChI: InChI=1S/C27H26N4O2S.CH2O2/c1-2-5-20(6-3-1)10-12-30-13-15-31(16-14-30)18-21-19-32-24-17-22(8-9-23(21)24)33-27-29-26-25(34-27)7-4-11-28-26;2-1-3/h1-9,11,17,19H,10,12-16,18H2;1H,(H,2,3)
• InChIKey: CRIQGQYMWVZQLN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?

The IUPAC name of formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine (CID 66786867) is formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine.

What is the SMILES notation for formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?

The canonical SMILES for formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine is O=CO.c1ccc(CCN2CCN(Cc3coc4cc(Oc5nc6ncccc6s5)ccc34)CC2)cc1.

What is the InChIKey of formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?

The InChIKey is CRIQGQYMWVZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S.CH2O2/c1-2-5-20(6-3-1)10-12-30-13-15-31(16-14-30)18-21-19-32-24-17-22(8-9-23(21)24)33-27-29-26-25(34-27)7-4-11-28-26;2-1-3/h1-9,11,17,19H,10,12-16,18H2;1H,(H,2,3).

What are the key properties of formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?

formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 516.62 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;2-[[3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 66786867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).