3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C21H23FN4O — CID 30728444

IUPAC3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(CN2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)c1
InChIInChI=1S/C21H23FN4O/c1-16-3-2-4-17(13-16)14-25-9-11-26(12-10-25)15-20-23-21(24-27-20)18-5-7-19(22)8-6-18/h2-8,13H,9-12,14-15H2,1H3
InChIKeyNKXBJMCVCPLPLK-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.50
Rot. Bonds5

About 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 30728444) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID30728444
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(CN2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)c1
InChIInChI=1S/C21H23FN4O/c1-16-3-2-4-17(13-16)14-25-9-11-26(12-10-25)15-20-23-21(24-27-20)18-5-7-19(22)8-6-18/h2-8,13H,9-12,14-15H2,1H3
InChIKeyNKXBJMCVCPLPLK-UHFFFAOYSA-N
XLogP3.50
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyphenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728604
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 56715166
2-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 45281557
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 119908266
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 17493708
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43927863
1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanamine
CID 119920805

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 30728444) is 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cccc(CN2CCN(Cc3nc(-c4ccc(F)cc4)no3)CC2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is NKXBJMCVCPLPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-16-3-2-4-17(13-16)14-25-9-11-26(12-10-25)15-20-23-21(24-27-20)18-5-7-19(22)8-6-18/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 366.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30728444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).