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

C20H30N4O2S+2 — CID 135827839

IUPAC5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(-c2nn(C[NH+]3CCCCC3)c(=S)o2)cc1C[NH+]1CCCCC1
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/p+2
InChIKeyAUESHRUDYJFTCN-UHFFFAOYSA-P
MW390.55 g/mol
LogP1.17
Rot. Bonds5

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

5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 135827839) has the molecular formula C20H30N4O2S+2 and a molecular weight of 390.55 g/mol. Its IUPAC name is 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID135827839
Molecular FormulaC20H30N4O2S+2
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(-c2nn(C[NH+]3CCCCC3)c(=S)o2)cc1C[NH+]1CCCCC1
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/p+2
InChIKeyAUESHRUDYJFTCN-UHFFFAOYSA-P
XLogP1.17
TPSA60.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 135827839) is 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione is Oc1ccc(-c2nn(C[NH+]3CCCCC3)c(=S)o2)cc1C[NH+]1CCCCC1.
What is the InChIKey of 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is AUESHRUDYJFTCN-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 390.55 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 135827839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).