5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

C20H20N4O4S — CID 2108689

IUPAC5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCO5)oc3=S)CC2)cc1
InChIInChI=1S/C20H20N4O4S/c25-16-4-2-15(3-5-16)23-9-7-22(8-10-23)12-24-20(29)28-19(21-24)14-1-6-17-18(11-14)27-13-26-17/h1-6,11,25H,7-10,12-13H2
InChIKeySRVRZTNIZQYPAF-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.09
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 2108689) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID2108689
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESOc1ccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCO5)oc3=S)CC2)cc1
InChIInChI=1S/C20H20N4O4S/c25-16-4-2-15(3-5-16)23-9-7-22(8-10-23)12-24-20(29)28-19(21-24)14-1-6-17-18(11-14)27-13-26-17/h1-6,11,25H,7-10,12-13H2
InChIKeySRVRZTNIZQYPAF-UHFFFAOYSA-N
XLogP3.09
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280243
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 55860592
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 71577680
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-thione
CID 11925117
N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861463
5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 43063656
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298
[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9171738
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878
5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 2635943
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 2108689) is 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is Oc1ccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCO5)oc3=S)CC2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is SRVRZTNIZQYPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c25-16-4-2-15(3-5-16)23-9-7-22(8-10-23)12-24-20(29)28-19(21-24)14-1-6-17-18(11-14)27-13-26-17/h1-6,11,25H,7-10,12-13H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 412.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2108689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).