5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole

C21H20N6O2 — CID 166456506

IUPAC5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole
SMILESCOc1cccc2ccc(N3CCC(c4nc(-c5ncccn5)no4)CC3)nc12
InChIInChI=1S/C21H20N6O2/c1-28-16-5-2-4-14-6-7-17(24-18(14)16)27-12-8-15(9-13-27)21-25-20(26-29-21)19-22-10-3-11-23-19/h2-7,10-11,15H,8-9,12-13H2,1H3
InChIKeyIERXBGJQZXWZKF-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.47
Rot. Bonds4

About 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole

5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole (PubChem CID 166456506) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole
PubChem CID166456506
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole
SMILESCOc1cccc2ccc(N3CCC(c4nc(-c5ncccn5)no4)CC3)nc12
InChIInChI=1S/C21H20N6O2/c1-28-16-5-2-4-14-6-7-17(24-18(14)16)27-12-8-15(9-13-27)21-25-20(26-29-21)19-22-10-3-11-23-19/h2-7,10-11,15H,8-9,12-13H2,1H3
InChIKeyIERXBGJQZXWZKF-UHFFFAOYSA-N
XLogP3.47
TPSA90.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole (CID 166456506) is 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole is COc1cccc2ccc(N3CCC(c4nc(-c5ncccn5)no4)CC3)nc12.
What is the InChIKey of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole?
The InChIKey is IERXBGJQZXWZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-28-16-5-2-4-14-6-7-17(24-18(14)16)27-12-8-15(9-13-27)21-25-20(26-29-21)19-22-10-3-11-23-19/h2-7,10-11,15H,8-9,12-13H2,1H3.
What are the key properties of 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole?
5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole has a molecular weight of 388.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(8-methoxyquinolin-2-yl)piperidin-4-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 166456506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).