3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

C18H21FN4O — CID 136563598

IUPAC3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCC#CCCN1CCC(Cc2nc(-c3ccc(F)cn3)no2)CC1
InChIInChI=1S/C18H21FN4O/c1-2-3-4-9-23-10-7-14(8-11-23)12-17-21-18(22-24-17)16-6-5-15(19)13-20-16/h5-6,13-14H,4,7-12H2,1H3
InChIKeyQMJAELYZTXCCRL-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.94
Rot. Bonds5

About 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 136563598) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID136563598
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCC#CCCN1CCC(Cc2nc(-c3ccc(F)cn3)no2)CC1
InChIInChI=1S/C18H21FN4O/c1-2-3-4-9-23-10-7-14(8-11-23)12-17-21-18(22-24-17)16-6-5-15(19)13-20-16/h5-6,13-14H,4,7-12H2,1H3
InChIKeyQMJAELYZTXCCRL-UHFFFAOYSA-N
XLogP2.94
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.94
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 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (CID 136563598) is 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is CC#CCCN1CCC(Cc2nc(-c3ccc(F)cn3)no2)CC1.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is QMJAELYZTXCCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-2-3-4-9-23-10-7-14(8-11-23)12-17-21-18(22-24-17)16-6-5-15(19)13-20-16/h5-6,13-14H,4,7-12H2,1H3.
What are the key properties of 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 328.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-5-[(1-pent-3-ynylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 136563598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).