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

C21H25N5O2S — CID 17483373

IUPAC5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccc(-c2nn(CN3CCN(Cc4ccccn4)CC3)c(=S)o2)cc1
InChIInChI=1S/C21H25N5O2S/c1-2-27-19-8-6-17(7-9-19)20-23-26(21(29)28-20)16-25-13-11-24(12-14-25)15-18-5-3-4-10-22-18/h3-10H,2,11-16H2,1H3
InChIKeyZGNCHNSHTGBCLK-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.44
Rot. Bonds7

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

5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 17483373) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID17483373
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccc(-c2nn(CN3CCN(Cc4ccccn4)CC3)c(=S)o2)cc1
InChIInChI=1S/C21H25N5O2S/c1-2-27-19-8-6-17(7-9-19)20-23-26(21(29)28-20)16-25-13-11-24(12-14-25)15-18-5-3-4-10-22-18/h3-10H,2,11-16H2,1H3
InChIKeyZGNCHNSHTGBCLK-UHFFFAOYSA-N
XLogP3.44
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.44
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-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 17483373) is 5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is CCOc1ccc(-c2nn(CN3CCN(Cc4ccccn4)CC3)c(=S)o2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is ZGNCHNSHTGBCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-2-27-19-8-6-17(7-9-19)20-23-26(21(29)28-20)16-25-13-11-24(12-14-25)15-18-5-3-4-10-22-18/h3-10H,2,11-16H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 411.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 17483373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).