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

C20H23N5O3S — CID 9243459

IUPAC5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN3CCN(c4ccccn4)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
InChIKeyNMURDOQCXDDKBF-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.06
Rot. Bonds6

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

5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9243459) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9243459
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(-c2nn(CN3CCN(c4ccccn4)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
InChIKeyNMURDOQCXDDKBF-UHFFFAOYSA-N
XLogP3.06
TPSA68.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dimethoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine
CID 21120027
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 56794786
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373
(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9244663
5-methoxy-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine
CID 70004622
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 18150080
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899
3-(4-methoxyphenyl)-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
CID 53126709

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 9243459) is 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(-c2nn(CN3CCN(c4ccccn4)CC3)c(=S)o2)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is NMURDOQCXDDKBF-UHFFFAOYSA-N. 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.
What are the key properties of 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 413.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9243459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).