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

C27H25N3O4S — CID 66787554

IUPACformic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
SMILESO=CO.c1ccc(C2CCN(Cc3coc4cc(Oc5nc6ncccc6s5)ccc34)CC2)cc1
InChIInChI=1S/C26H23N3O2S.CH2O2/c1-2-5-18(6-3-1)19-10-13-29(14-11-19)16-20-17-30-23-15-21(8-9-22(20)23)31-26-28-25-24(32-26)7-4-12-27-25;2-1-3/h1-9,12,15,17,19H,10-11,13-14,16H2;1H,(H,2,3)
InChIKeyYXBZGOFJLZJTIE-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.31
Rot. Bonds5

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

formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 66787554) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Nameformic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
PubChem CID66787554
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Nameformic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
SMILESO=CO.c1ccc(C2CCN(Cc3coc4cc(Oc5nc6ncccc6s5)ccc34)CC2)cc1
InChIInChI=1S/C26H23N3O2S.CH2O2/c1-2-5-18(6-3-1)19-10-13-29(14-11-19)16-20-17-30-23-15-21(8-9-22(20)23)31-26-28-25-24(32-26)7-4-12-27-25;2-1-3/h1-9,12,15,17,19H,10-11,13-14,16H2;1H,(H,2,3)
InChIKeyYXBZGOFJLZJTIE-UHFFFAOYSA-N
XLogP6.31
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine (CID 66787554) is formic acid;2-[[3-[(4-phenylpiperidin-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-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine is O=CO.c1ccc(C2CCN(Cc3coc4cc(Oc5nc6ncccc6s5)ccc34)CC2)cc1.
What is the InChIKey of formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is YXBZGOFJLZJTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S.CH2O2/c1-2-5-18(6-3-1)19-10-13-29(14-11-19)16-20-17-30-23-15-21(8-9-22(20)23)31-26-28-25-24(32-26)7-4-12-27-25;2-1-3/h1-9,12,15,17,19H,10-11,13-14,16H2;1H,(H,2,3).
What are the key properties of formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 487.58 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[[3-[(4-phenylpiperidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 66787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).