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

C20H21FN4O2S — CID 26936594

IUPAC3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN3CCN(c4ccccc4F)CC3)c(=S)o2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-26-16-8-6-15(7-9-16)19-22-25(20(28)27-19)14-23-10-12-24(13-11-23)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3
InChIKeyXVBHLAXCXVPCDW-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.80
Rot. Bonds5

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

3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 26936594) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID26936594
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN3CCN(c4ccccc4F)CC3)c(=S)o2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-26-16-8-6-15(7-9-16)19-22-25(20(28)27-19)14-23-10-12-24(13-11-23)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3
InChIKeyXVBHLAXCXVPCDW-UHFFFAOYSA-N
XLogP3.80
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 26936594) is 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(CN3CCN(c4ccccc4F)CC3)c(=S)o2)cc1.
What is the InChIKey of 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is XVBHLAXCXVPCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-26-16-8-6-15(7-9-16)19-22-25(20(28)27-19)14-23-10-12-24(13-11-23)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3.
What are the key properties of 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 400.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 26936594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).