1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid

C22H20N2O4S — CID 59577546

IUPAC1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
InChIInChI=1S/C22H20N2O4S/c25-21(26)14-7-9-24(10-8-14)12-15-13-27-19-11-16(5-6-17(15)19)28-22-23-18-3-1-2-4-20(18)29-22/h1-6,11,13-14H,7-10,12H2,(H,25,26)
InChIKeyPBFXIFNZNWKWMV-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.13
Rot. Bonds5

About 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid

1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 59577546) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
PubChem CID59577546
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1
InChIInChI=1S/C22H20N2O4S/c25-21(26)14-7-9-24(10-8-14)12-15-13-27-19-11-16(5-6-17(15)19)28-22-23-18-3-1-2-4-20(18)29-22/h1-6,11,13-14H,7-10,12H2,(H,25,26)
InChIKeyPBFXIFNZNWKWMV-UHFFFAOYSA-N
XLogP5.13
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid (CID 59577546) is 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2coc3cc(Oc4nc5ccccc5s4)ccc23)CC1.
What is the InChIKey of 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is PBFXIFNZNWKWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-21(26)14-7-9-24(10-8-14)12-15-13-27-19-11-16(5-6-17(15)19)28-22-23-18-3-1-2-4-20(18)29-22/h1-6,11,13-14H,7-10,12H2,(H,25,26).
What are the key properties of 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid?
1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59577546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).