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

C22H25FN4O — CID 45245257

IUPAC3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1N1CCN(Cc2nc(Cc3cccc(F)c3)no2)C(C)C1
InChIInChI=1S/C22H25FN4O/c1-16-6-3-4-9-20(16)27-11-10-26(17(2)14-27)15-22-24-21(25-28-22)13-18-7-5-8-19(23)12-18/h3-9,12,17H,10-11,13-15H2,1-2H3
InChIKeyYKSSSSNGVNBDIJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.82
Rot. Bonds5

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

3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 45245257) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID45245257
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1N1CCN(Cc2nc(Cc3cccc(F)c3)no2)C(C)C1
InChIInChI=1S/C22H25FN4O/c1-16-6-3-4-9-20(16)27-11-10-26(17(2)14-27)15-22-24-21(25-28-22)13-18-7-5-8-19(23)12-18/h3-9,12,17H,10-11,13-15H2,1-2H3
InChIKeyYKSSSSNGVNBDIJ-UHFFFAOYSA-N
XLogP3.82
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-[[2-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 45202615
1-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-2-phenylethanol
CID 45195309
3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole
CID 45242569
2-(methoxymethyl)-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]pyrimidine
CID 56704337
3-cyclopropyl-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167997139
1-[2-[(2S)-1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 42121848
3-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345653
3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 43120187
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350334
3-ethyl-5-[[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 60502187
3-benzhydryl-5-[[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 45178559
5-(azetidin-3-yloxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120893907

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 45245257) is 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccccc1N1CCN(Cc2nc(Cc3cccc(F)c3)no2)C(C)C1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YKSSSSNGVNBDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-16-6-3-4-9-20(16)27-11-10-26(17(2)14-27)15-22-24-21(25-28-22)13-18-7-5-8-19(23)12-18/h3-9,12,17H,10-11,13-15H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 380.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 45245257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).