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

C18H20N6OS — CID 18150080

IUPAC5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn(CN3CCN(c4cnccn4)CC3)c(=S)o2)cc1
InChIInChI=1S/C18H20N6OS/c1-14-2-4-15(5-3-14)17-21-24(18(26)25-17)13-22-8-10-23(11-9-22)16-12-19-6-7-20-16/h2-7,12H,8-11,13H2,1H3
InChIKeyGLCYZVQBUFACGB-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.75
Rot. Bonds4

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

5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 18150080) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID18150080
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn(CN3CCN(c4cnccn4)CC3)c(=S)o2)cc1
InChIInChI=1S/C18H20N6OS/c1-14-2-4-15(5-3-14)17-21-24(18(26)25-17)13-22-8-10-23(11-9-22)16-12-19-6-7-20-16/h2-7,12H,8-11,13H2,1H3
InChIKeyGLCYZVQBUFACGB-UHFFFAOYSA-N
XLogP2.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 18150080) is 5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is Cc1ccc(-c2nn(CN3CCN(c4cnccn4)CC3)c(=S)o2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is GLCYZVQBUFACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-14-2-4-15(5-3-14)17-21-24(18(26)25-17)13-22-8-10-23(11-9-22)16-12-19-6-7-20-16/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 368.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 18150080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).