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

C18H20N5OS+ — CID 2393424

IUPAC3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccncc2)nn1C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H19N5OS/c25-18-23(20-17(24-18)15-6-8-19-9-7-15)14-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-9H,10-14H2/p+1
InChIKeyBYQYVIGUOJDGIT-UHFFFAOYSA-O
MW354.46 g/mol
LogP1.63
Rot. Bonds4

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

3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione (PubChem CID 2393424) has the molecular formula C18H20N5OS+ and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
PubChem CID2393424
Molecular FormulaC18H20N5OS+
Molecular Weight354.46 g/mol
Exact Mass354.14
IUPAC Name3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccncc2)nn1C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H19N5OS/c25-18-23(20-17(24-18)15-6-8-19-9-7-15)14-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-9H,10-14H2/p+1
InChIKeyBYQYVIGUOJDGIT-UHFFFAOYSA-O
XLogP1.63
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 71577680
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18149947
5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 9242071
5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280243
1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 5276683
5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 7385856
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 2108579

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione (CID 2393424) is 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccncc2)nn1C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is BYQYVIGUOJDGIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N5OS/c25-18-23(20-17(24-18)15-6-8-19-9-7-15)14-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-9H,10-14H2/p+1.
What are the key properties of 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione?
3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 354.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2393424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).