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

C18H18FN5OS — CID 71577680

IUPAC3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(N2CCN(Cn3nc(-c4ccncc4)oc3=S)CC2)cc1
InChIInChI=1S/C18H18FN5OS/c19-15-1-3-16(4-2-15)23-11-9-22(10-12-23)13-24-18(26)25-17(21-24)14-5-7-20-8-6-14/h1-8H,9-13H2
InChIKeyXHKVBBGBGXFRPK-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.19
Rot. Bonds4

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

3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione (PubChem CID 71577680) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
PubChem CID71577680
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(N2CCN(Cn3nc(-c4ccncc4)oc3=S)CC2)cc1
InChIInChI=1S/C18H18FN5OS/c19-15-1-3-16(4-2-15)23-11-9-22(10-12-23)13-24-18(26)25-17(21-24)14-5-7-20-8-6-14/h1-8H,9-13H2
InChIKeyXHKVBBGBGXFRPK-UHFFFAOYSA-N
XLogP3.19
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280243
5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 155544791
3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 2393424
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 2108689
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 18150080
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2393421
5-(4-fluorophenyl)-3-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,3,4-oxadiazol-2-one
CID 9255444
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9330629
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17491024

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione (CID 71577680) is 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione is Fc1ccc(N2CCN(Cn3nc(-c4ccncc4)oc3=S)CC2)cc1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is XHKVBBGBGXFRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c19-15-1-3-16(4-2-15)23-11-9-22(10-12-23)13-24-18(26)25-17(21-24)14-5-7-20-8-6-14/h1-8H,9-13H2.
What are the key properties of 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 371.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 71577680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).