3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C22H24F2N4O2 — CID 78807787

IUPAC3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(N2CCN(Cc3nc(-c4ccccc4OC(F)F)no3)CC2)c1C
InChIInChI=1S/C22H24F2N4O2/c1-15-6-5-8-18(16(15)2)28-12-10-27(11-13-28)14-20-25-21(26-30-20)17-7-3-4-9-19(17)29-22(23)24/h3-9,22H,10-14H2,1-2H3
InChIKeyDVTGQEWCTDYGBL-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.28
Rot. Bonds6

About 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 78807787) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID78807787
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(N2CCN(Cc3nc(-c4ccccc4OC(F)F)no3)CC2)c1C
InChIInChI=1S/C22H24F2N4O2/c1-15-6-5-8-18(16(15)2)28-12-10-27(11-13-28)14-20-25-21(26-30-20)17-7-3-4-9-19(17)29-22(23)24/h3-9,22H,10-14H2,1-2H3
InChIKeyDVTGQEWCTDYGBL-UHFFFAOYSA-N
XLogP4.28
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 78807327
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807404
1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 78815383
1-[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 78879613
3-[2-(difluoromethoxy)phenyl]-5-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 78845832
3-[2-(difluoromethoxy)phenyl]-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807785
2-[4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 17440213
[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 78898971
[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 78857530
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 1318256
4-[5-[5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 53162761
3-(2-methoxyphenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728604

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 78807787) is 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cccc(N2CCN(Cc3nc(-c4ccccc4OC(F)F)no3)CC2)c1C.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is DVTGQEWCTDYGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-15-6-5-8-18(16(15)2)28-12-10-27(11-13-28)14-20-25-21(26-30-20)17-7-3-4-9-19(17)29-22(23)24/h3-9,22H,10-14H2,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 414.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78807787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).