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

C20H23N5OS — CID 9171111

IUPAC3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
SMILESCc1ccccc1CN1CCN(Cn2nc(-c3cccnc3)oc2=S)CC1
InChIInChI=1S/C20H23N5OS/c1-16-5-2-3-6-18(16)14-23-9-11-24(12-10-23)15-25-20(27)26-19(22-25)17-7-4-8-21-13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyFKDNEIYJJSZXGQ-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.35
Rot. Bonds5

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

3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione (PubChem CID 9171111) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
PubChem CID9171111
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
SMILESCc1ccccc1CN1CCN(Cn2nc(-c3cccnc3)oc2=S)CC1
InChIInChI=1S/C20H23N5OS/c1-16-5-2-3-6-18(16)14-23-9-11-24(12-10-23)15-25-20(27)26-19(22-25)17-7-4-8-21-13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyFKDNEIYJJSZXGQ-UHFFFAOYSA-N
XLogP3.35
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.35
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-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9330629
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 47296146
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171264
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 18150080
1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 5276683
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 3694929
5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 155544791
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 26937735
7-[(2-methylphenyl)methyl]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930286
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31009491

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione (CID 9171111) is 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione is Cc1ccccc1CN1CCN(Cn2nc(-c3cccnc3)oc2=S)CC1.
What is the InChIKey of 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is FKDNEIYJJSZXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-16-5-2-3-6-18(16)14-23-9-11-24(12-10-23)15-25-20(27)26-19(22-25)17-7-4-8-21-13-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione?
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 381.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9171111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).