2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

C13H15N3O2S — CID 656324

IUPAC2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1
InChIInChI=1S/C13H15N3O2S/c1-8-4-9(2)6-10(5-8)12-15-16-13(18-12)19-7-11(17)14-3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyXSQPFFHQACDROL-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.19
Rot. Bonds4

About 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 656324) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID656324
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1
InChIInChI=1S/C13H15N3O2S/c1-8-4-9(2)6-10(5-8)12-15-16-13(18-12)19-7-11(17)14-3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyXSQPFFHQACDROL-UHFFFAOYSA-N
XLogP2.19
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 656324) is 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1.
What is the InChIKey of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is XSQPFFHQACDROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-4-9(2)6-10(5-8)12-15-16-13(18-12)19-7-11(17)14-3/h4-6H,7H2,1-3H3,(H,14,17).
What are the key properties of 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 277.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 656324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).