5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione

C20H28N4O2S — CID 3694929

IUPAC5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(-c2nn(CN3CCCCC3)c(=S)o2)cc1CN1CCCCC1
InChIInChI=1S/C20H28N4O2S/c25-18-8-7-16(13-17(18)14-22-9-3-1-4-10-22)19-21-24(20(27)26-19)15-23-11-5-2-6-12-23/h7-8,13,25H,1-6,9-12,14-15H2
InChIKeyAUESHRUDYJFTCN-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.01
Rot. Bonds5

About 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione

5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 3694929) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID3694929
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(-c2nn(CN3CCCCC3)c(=S)o2)cc1CN1CCCCC1
InChIInChI=1S/C20H28N4O2S/c25-18-8-7-16(13-17(18)14-22-9-3-1-4-10-22)19-21-24(20(27)26-19)15-23-11-5-2-6-12-23/h7-8,13,25H,1-6,9-12,14-15H2
InChIKeyAUESHRUDYJFTCN-UHFFFAOYSA-N
XLogP4.01
TPSA57.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-Hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 135827839

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 3694929) is 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione is Oc1ccc(-c2nn(CN3CCCCC3)c(=S)o2)cc1CN1CCCCC1.
What is the InChIKey of 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is AUESHRUDYJFTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c25-18-8-7-16(13-17(18)14-22-9-3-1-4-10-22)19-21-24(20(27)26-19)15-23-11-5-2-6-12-23/h7-8,13,25H,1-6,9-12,14-15H2.
What are the key properties of 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 388.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3694929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).