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

C20H25N5O3S+2 — CID 9243458

IUPAC5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(C[NH+]3CCN(c4cccc[nH+]4)CC3)c(=S)o2)c(OC)c1
InChIInChI=1S/C20H23N5O3S/c1-26-15-6-7-16(17(13-15)27-2)19-22-25(20(29)28-19)14-23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13H,9-12,14H2,1-2H3/p+2
InChIKeyNMURDOQCXDDKBF-UHFFFAOYSA-P
MW415.52 g/mol
LogP1.07
Rot. Bonds6

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

5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9243458) has the molecular formula C20H25N5O3S+2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9243458
Molecular FormulaC20H25N5O3S+2
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(C[NH+]3CCN(c4cccc[nH+]4)CC3)c(=S)o2)c(OC)c1
InChIInChI=1S/C20H23N5O3S/c1-26-15-6-7-16(17(13-15)27-2)19-22-25(20(29)28-19)14-23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13H,9-12,14H2,1-2H3/p+2
InChIKeyNMURDOQCXDDKBF-UHFFFAOYSA-P
XLogP1.07
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243459
2-N-(2,5-dimethoxyphenyl)-6-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 2716885
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
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-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 2108579
methyl (2S,4R)-1-[[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938253
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619760
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-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9244187
(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9244663
3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 2393424

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 9243458) is 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(C[NH+]3CCN(c4cccc[nH+]4)CC3)c(=S)o2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is NMURDOQCXDDKBF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23N5O3S/c1-26-15-6-7-16(17(13-15)27-2)19-22-25(20(29)28-19)14-23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13H,9-12,14H2,1-2H3/p+2.
What are the key properties of 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 415.52 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9243458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).