3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione

C17H23N3O2S — CID 46594275

IUPAC3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1cc(C)cc(-c2nn(CN3CC(C)OCC3C)c(=S)o2)c1
InChIInChI=1S/C17H23N3O2S/c1-11-5-12(2)7-15(6-11)16-18-20(17(23)22-16)10-19-8-14(4)21-9-13(19)3/h5-7,13-14H,8-10H2,1-4H3
InChIKeyLAOKFCKFNZIYEI-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.56
Rot. Bonds3

About 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione

3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 46594275) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID46594275
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione
SMILESCc1cc(C)cc(-c2nn(CN3CC(C)OCC3C)c(=S)o2)c1
InChIInChI=1S/C17H23N3O2S/c1-11-5-12(2)7-15(6-11)16-18-20(17(23)22-16)10-19-8-14(4)21-9-13(19)3/h5-7,13-14H,8-10H2,1-4H3
InChIKeyLAOKFCKFNZIYEI-UHFFFAOYSA-N
XLogP3.56
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione (CID 46594275) is 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione is Cc1cc(C)cc(-c2nn(CN3CC(C)OCC3C)c(=S)o2)c1.
What is the InChIKey of 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is LAOKFCKFNZIYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11-5-12(2)7-15(6-11)16-18-20(17(23)22-16)10-19-8-14(4)21-9-13(19)3/h5-7,13-14H,8-10H2,1-4H3.
What are the key properties of 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione?
3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 333.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46594275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).