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

C21H23FN4O2S — CID 9242743

IUPAC5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccccc1-c1nn(CN2CCN(c3ccc(F)cc3)CC2)c(=S)o1
InChIInChI=1S/C21H23FN4O2S/c1-2-27-19-6-4-3-5-18(19)20-23-26(21(29)28-20)15-24-11-13-25(14-12-24)17-9-7-16(22)8-10-17/h3-10H,2,11-15H2,1H3
InChIKeyLBYBBVMYZHRKQH-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.19
Rot. Bonds6

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

5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9242743) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9242743
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccccc1-c1nn(CN2CCN(c3ccc(F)cc3)CC2)c(=S)o1
InChIInChI=1S/C21H23FN4O2S/c1-2-27-19-6-4-3-5-18(19)20-23-26(21(29)28-20)15-24-11-13-25(14-12-24)17-9-7-16(22)8-10-17/h3-10H,2,11-15H2,1H3
InChIKeyLBYBBVMYZHRKQH-UHFFFAOYSA-N
XLogP4.19
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 9242743) is 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is CCOc1ccccc1-c1nn(CN2CCN(c3ccc(F)cc3)CC2)c(=S)o1.
What is the InChIKey of 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is LBYBBVMYZHRKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-2-27-19-6-4-3-5-18(19)20-23-26(21(29)28-20)15-24-11-13-25(14-12-24)17-9-7-16(22)8-10-17/h3-10H,2,11-15H2,1H3.
What are the key properties of 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 414.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9242743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).