[4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone

C21H21FN4O2 — CID 83276133

IUPAC[4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3noc(-c4ccc(F)cc4)n3)CC2)c(C)c1
InChIInChI=1S/C21H21FN4O2/c1-14-3-8-18(15(2)13-14)25-9-11-26(12-10-25)21(27)19-23-20(28-24-19)16-4-6-17(22)7-5-16/h3-8,13H,9-12H2,1-2H3
InChIKeyWCFGGDBVQAPEEO-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.45
Rot. Bonds3

About [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone (PubChem CID 83276133) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone
PubChem CID83276133
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3noc(-c4ccc(F)cc4)n3)CC2)c(C)c1
InChIInChI=1S/C21H21FN4O2/c1-14-3-8-18(15(2)13-14)25-9-11-26(12-10-25)21(27)19-23-20(28-24-19)16-4-6-17(22)7-5-16/h3-8,13H,9-12H2,1-2H3
InChIKeyWCFGGDBVQAPEEO-UHFFFAOYSA-N
XLogP3.45
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone (CID 83276133) is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone is Cc1ccc(N2CCN(C(=O)c3noc(-c4ccc(F)cc4)n3)CC2)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone?
The InChIKey is WCFGGDBVQAPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-3-8-18(15(2)13-14)25-9-11-26(12-10-25)21(27)19-23-20(28-24-19)16-4-6-17(22)7-5-16/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone?
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone has a molecular weight of 380.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone is sourced from PubChem (CID 83276133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).