5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione

C23H28N4O3S — CID 27393618

IUPAC5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2nn(CN(C)Cc3ccc(N4CCOCC4)cc3)c(=S)o2)cc1
InChIInChI=1S/C23H28N4O3S/c1-25(16-19-3-7-20(8-4-19)26-11-13-29-14-12-26)17-27-23(31)30-22(24-27)15-18-5-9-21(28-2)10-6-18/h3-10H,11-17H2,1-2H3
InChIKeyWLIQSTGWNJOIFA-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.73
Rot. Bonds8

About 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione

5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 27393618) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID27393618
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(Cc2nn(CN(C)Cc3ccc(N4CCOCC4)cc3)c(=S)o2)cc1
InChIInChI=1S/C23H28N4O3S/c1-25(16-19-3-7-20(8-4-19)26-11-13-29-14-12-26)17-27-23(31)30-22(24-27)15-18-5-9-21(28-2)10-6-18/h3-10H,11-17H2,1-2H3
InChIKeyWLIQSTGWNJOIFA-UHFFFAOYSA-N
XLogP3.73
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 27393478
1-methyl-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 17455739
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 26935330
5-(3,5-dimethoxyphenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9319134
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine
CID 82616430
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
N,N-dimethyl-2-(4-morpholin-4-ylphenoxy)ethanamine
CID 82538142

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione (CID 27393618) is 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(Cc2nn(CN(C)Cc3ccc(N4CCOCC4)cc3)c(=S)o2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is WLIQSTGWNJOIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-25(16-19-3-7-20(8-4-19)26-11-13-29-14-12-26)17-27-23(31)30-22(24-27)15-18-5-9-21(28-2)10-6-18/h3-10H,11-17H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione?
5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 440.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 27393618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).