3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole

C20H23FN6O — CID 51339767

IUPAC3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCCN3CCN(c4ncccn4)CC3)n2)cc1F
InChIInChI=1S/C20H23FN6O/c1-15-5-6-16(14-17(15)21)19-24-18(28-25-19)4-2-9-26-10-12-27(13-11-26)20-22-7-3-8-23-20/h3,5-8,14H,2,4,9-13H2,1H3
InChIKeyAYRXMVBYCPPEND-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.73
Rot. Bonds6

About 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole (PubChem CID 51339767) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole
PubChem CID51339767
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCCN3CCN(c4ncccn4)CC3)n2)cc1F
InChIInChI=1S/C20H23FN6O/c1-15-5-6-16(14-17(15)21)19-24-18(28-25-19)4-2-9-26-10-12-27(13-11-26)20-22-7-3-8-23-20/h3,5-8,14H,2,4,9-13H2,1H3
InChIKeyAYRXMVBYCPPEND-UHFFFAOYSA-N
XLogP2.73
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole (CID 51339767) is 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CCCN3CCN(c4ncccn4)CC3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole?
The InChIKey is AYRXMVBYCPPEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-15-5-6-16(14-17(15)21)19-24-18(28-25-19)4-2-9-26-10-12-27(13-11-26)20-22-7-3-8-23-20/h3,5-8,14H,2,4,9-13H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole has a molecular weight of 382.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51339767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).