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

C20H22FN5O2S — CID 9330629

IUPAC3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(F)cc1CN1CCN(Cn2nc(-c3cccnc3)oc2=S)CC1
InChIInChI=1S/C20H22FN5O2S/c1-27-18-5-4-17(21)11-16(18)13-24-7-9-25(10-8-24)14-26-20(29)28-19(23-26)15-3-2-6-22-12-15/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyYMOPMLAKBOCWMM-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.19
Rot. Bonds6

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

3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione (PubChem CID 9330629) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
PubChem CID9330629
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(F)cc1CN1CCN(Cn2nc(-c3cccnc3)oc2=S)CC1
InChIInChI=1S/C20H22FN5O2S/c1-27-18-5-4-17(21)11-16(18)13-24-7-9-25(10-8-24)14-26-20(29)28-19(23-26)15-3-2-6-22-12-15/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyYMOPMLAKBOCWMM-UHFFFAOYSA-N
XLogP3.19
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171111
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 47296146
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9330481
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 112800791
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 8972159
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 45423608
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 55351955
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 3694929
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243459

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione (CID 9330629) is 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione is COc1ccc(F)cc1CN1CCN(Cn2nc(-c3cccnc3)oc2=S)CC1.
What is the InChIKey of 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is YMOPMLAKBOCWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-27-18-5-4-17(21)11-16(18)13-24-7-9-25(10-8-24)14-26-20(29)28-19(23-26)15-3-2-6-22-12-15/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 415.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9330629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).