3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide

C18H17N3O2S — CID 44921444

IUPAC3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(CSc3ccccc3)o2)cc1C
InChIInChI=1S/C18H17N3O2S/c1-12-8-9-14(10-13(12)2)17(22)19-18-21-20-16(23-18)11-24-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,19,21,22)
InChIKeyVSFCAENGTMILBJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.23
Rot. Bonds5

About 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide

3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 44921444) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID44921444
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(CSc3ccccc3)o2)cc1C
InChIInChI=1S/C18H17N3O2S/c1-12-8-9-14(10-13(12)2)17(22)19-18-21-20-16(23-18)11-24-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,19,21,22)
InChIKeyVSFCAENGTMILBJ-UHFFFAOYSA-N
XLogP4.23
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921561
N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,4-dimethylbenzamide
CID 43971837
N-[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-3,4-dimethylbenzamide
CID 40957553
2-(4-ethylsulfonylphenyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 44921547
N-[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylbenzamide
CID 44921813
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,5-dimethoxybenzamide
CID 43974265
4-[benzyl(methyl)sulfamoyl]-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974342
N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44921482
3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975347
3,4-dimethyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90603790
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzamide
CID 16917667
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,5-dimethylbenzamide
CID 43975536

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 44921444) is 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(CSc3ccccc3)o2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is VSFCAENGTMILBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12-8-9-14(10-13(12)2)17(22)19-18-21-20-16(23-18)11-24-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,19,21,22).
What are the key properties of 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?
3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 339.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 44921444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).