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

C19H23N5O2S+2 — CID 9280344

IUPAC5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(C[NH+]3CCN(c4cc[nH+]cc4)CC3)c(=S)o2)cc1
InChIInChI=1S/C19H21N5O2S/c1-25-17-4-2-15(3-5-17)18-21-24(19(27)26-18)14-22-10-12-23(13-11-22)16-6-8-20-9-7-16/h2-9H,10-14H2,1H3/p+2
InChIKeyKXHZYCKULQJVIB-UHFFFAOYSA-P
MW385.49 g/mol
LogP1.06
Rot. Bonds5

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

5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9280344) has the molecular formula C19H23N5O2S+2 and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9280344
Molecular FormulaC19H23N5O2S+2
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(C[NH+]3CCN(c4cc[nH+]cc4)CC3)c(=S)o2)cc1
InChIInChI=1S/C19H21N5O2S/c1-25-17-4-2-15(3-5-17)18-21-24(19(27)26-18)14-22-10-12-23(13-11-22)16-6-8-20-9-7-16/h2-9H,10-14H2,1H3/p+2
InChIKeyKXHZYCKULQJVIB-UHFFFAOYSA-P
XLogP1.06
TPSA62.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.06
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

3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 2393424
3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 7480196
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
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-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280329
1-[4-[[5-(4-methoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 86927750
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 27077058
5-(3,4-dimethoxyphenyl)-3-[(4-methoxyanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 56696877

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 9280344) is 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(C[NH+]3CCN(c4cc[nH+]cc4)CC3)c(=S)o2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is KXHZYCKULQJVIB-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21N5O2S/c1-25-17-4-2-15(3-5-17)18-21-24(19(27)26-18)14-22-10-12-23(13-11-22)16-6-8-20-9-7-16/h2-9H,10-14H2,1H3/p+2.
What are the key properties of 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 385.49 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9280344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).