8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid

C27H22N2O3S — CID 46933146

IUPAC8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCCC5)cc4)n3)cc12
InChIInChI=1S/C27H22N2O3S/c30-27(31)21-6-4-5-20-22-15-18(9-12-24(22)32-25(20)21)23-16-33-26(28-23)17-7-10-19(11-8-17)29-13-2-1-3-14-29/h4-12,15-16H,1-3,13-14H2,(H,30,31)
InChIKeySWMIHBFCUYUTFG-UHFFFAOYSA-N
MW454.55 g/mol
LogP7.07
Rot. Bonds4

About 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid

8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (PubChem CID 46933146) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
PubChem CID46933146
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid
SMILESO=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCCC5)cc4)n3)cc12
InChIInChI=1S/C27H22N2O3S/c30-27(31)21-6-4-5-20-22-15-18(9-12-24(22)32-25(20)21)23-16-33-26(28-23)17-7-10-19(11-8-17)29-13-2-1-3-14-29/h4-12,15-16H,1-3,13-14H2,(H,30,31)
InChIKeySWMIHBFCUYUTFG-UHFFFAOYSA-N
XLogP7.07
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The IUPAC name of 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid (CID 46933146) is 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid.
What is the SMILES notation for 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The canonical SMILES for 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCCC5)cc4)n3)cc12.
What is the InChIKey of 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
The InChIKey is SWMIHBFCUYUTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S/c30-27(31)21-6-4-5-20-22-15-18(9-12-24(22)32-25(20)21)23-16-33-26(28-23)17-7-10-19(11-8-17)29-13-2-1-3-14-29/h4-12,15-16H,1-3,13-14H2,(H,30,31).
What are the key properties of 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid?
8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-piperidin-1-ylphenyl)-1,3-thiazol-4-yl]dibenzofuran-4-carboxylic acid is sourced from PubChem (CID 46933146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).