3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

C19H19N3O4S2 — CID 43975188

IUPAC3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCSc1cccc(C(=O)Nc2nnc(Cc3ccc(S(C)(=O)=O)cc3)o2)c1
InChIInChI=1S/C19H19N3O4S2/c1-3-27-15-6-4-5-14(12-15)18(23)20-19-22-21-17(26-19)11-13-7-9-16(10-8-13)28(2,24)25/h4-10,12H,3,11H2,1-2H3,(H,20,22,23)
InChIKeyYHDIVNCFFICRLC-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.43
Rot. Bonds7

About 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43975188) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID43975188
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCSc1cccc(C(=O)Nc2nnc(Cc3ccc(S(C)(=O)=O)cc3)o2)c1
InChIInChI=1S/C19H19N3O4S2/c1-3-27-15-6-4-5-14(12-15)18(23)20-19-22-21-17(26-19)11-13-7-9-16(10-8-13)28(2,24)25/h4-10,12H,3,11H2,1-2H3,(H,20,22,23)
InChIKeyYHDIVNCFFICRLC-UHFFFAOYSA-N
XLogP3.43
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethylsulfonyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975189
3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975347
N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
CID 16917609
2,6-difluoro-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975144
N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975049
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,5-dimethylbenzamide
CID 43975536
3-ethylsulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974102
4-[cyclopropyl(methyl)sulfamoyl]-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975500
3-chloro-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973710
4-(dibutylsulfamoyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975155
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975320
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975439

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43975188) is 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is CCSc1cccc(C(=O)Nc2nnc(Cc3ccc(S(C)(=O)=O)cc3)o2)c1.
What is the InChIKey of 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is YHDIVNCFFICRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-3-27-15-6-4-5-14(12-15)18(23)20-19-22-21-17(26-19)11-13-7-9-16(10-8-13)28(2,24)25/h4-10,12H,3,11H2,1-2H3,(H,20,22,23).
What are the key properties of 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43975188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).