6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine

C24H26N4O — CID 58579688

IUPAC6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine
SMILESC#Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cc1
InChIInChI=1S/C24H26N4O/c1-2-18-6-8-19(9-7-18)20-16-22-23(25-17-20)26-24(29-22)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h1,6-9,16-17,21H,3-5,10-15H2
InChIKeyHFOKXMAHQZNBJQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.33
Rot. Bonds3

About 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine

6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 58579688) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine
PubChem CID58579688
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine
SMILESC#Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cc1
InChIInChI=1S/C24H26N4O/c1-2-18-6-8-19(9-7-18)20-16-22-23(25-17-20)26-24(29-22)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h1,6-9,16-17,21H,3-5,10-15H2
InChIKeyHFOKXMAHQZNBJQ-UHFFFAOYSA-N
XLogP4.33
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine (CID 58579688) is 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine is C#Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cc1.
What is the InChIKey of 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is HFOKXMAHQZNBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-2-18-6-8-19(9-7-18)20-16-22-23(25-17-20)26-24(29-22)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h1,6-9,16-17,21H,3-5,10-15H2.
What are the key properties of 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine?
6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 386.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethynylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 58579688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).