3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione

C17H23N3O3S — CID 56794786

IUPAC3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CN2CCC(C(C)O)CC2)c(=S)o1
InChIInChI=1S/C17H23N3O3S/c1-12(21)13-7-9-19(10-8-13)11-20-17(24)23-16(18-20)14-5-3-4-6-15(14)22-2/h3-6,12-13,21H,7-11H2,1-2H3
InChIKeyHIMZCUYQXLSZCG-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.93
Rot. Bonds5

About 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione

3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 56794786) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID56794786
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CN2CCC(C(C)O)CC2)c(=S)o1
InChIInChI=1S/C17H23N3O3S/c1-12(21)13-7-9-19(10-8-13)11-20-17(24)23-16(18-20)14-5-3-4-6-15(14)22-2/h3-6,12-13,21H,7-11H2,1-2H3
InChIKeyHIMZCUYQXLSZCG-UHFFFAOYSA-N
XLogP2.93
TPSA63.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.93
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

3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 46443543
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243459
5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 3570730
N-[1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]propane-1-sulfonamide
CID 55861339
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244785
5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9244663
[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9244414
3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 55351955
methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233624
1-[1-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]ethanol
CID 111461982

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 56794786) is 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccccc1-c1nn(CN2CCC(C(C)O)CC2)c(=S)o1.
What is the InChIKey of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is HIMZCUYQXLSZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12(21)13-7-9-19(10-8-13)11-20-17(24)23-16(18-20)14-5-3-4-6-15(14)22-2/h3-6,12-13,21H,7-11H2,1-2H3.
What are the key properties of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 349.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 56794786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).