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

C19H18ClFN4OS — CID 35931317

IUPAC5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESFc1ccccc1N1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1
InChIInChI=1S/C19H18ClFN4OS/c20-15-6-2-1-5-14(15)18-22-25(19(27)26-18)13-23-9-11-24(12-10-23)17-8-4-3-7-16(17)21/h1-8H,9-13H2
InChIKeyUHPCAHURYLPORM-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.44
Rot. Bonds4

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

5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 35931317) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID35931317
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESFc1ccccc1N1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1
InChIInChI=1S/C19H18ClFN4OS/c20-15-6-2-1-5-14(15)18-22-25(19(27)26-18)13-23-9-11-24(12-10-23)17-8-4-3-7-16(17)21/h1-8H,9-13H2
InChIKeyUHPCAHURYLPORM-UHFFFAOYSA-N
XLogP4.44
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 35931317) is 5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is Fc1ccccc1N1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is UHPCAHURYLPORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c20-15-6-2-1-5-14(15)18-22-25(19(27)26-18)13-23-9-11-24(12-10-23)17-8-4-3-7-16(17)21/h1-8H,9-13H2.
What are the key properties of 5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 404.90 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 35931317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).