N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide

C19H19N3O4S — CID 16917772

IUPACN-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3ccc(S(C)(=O)=O)cc3)o2)c(C)c1
InChIInChI=1S/C19H19N3O4S/c1-12-4-5-15(13(2)10-12)11-17-21-22-19(26-17)20-18(23)14-6-8-16(9-7-14)27(3,24)25/h4-10H,11H2,1-3H3,(H,20,22,23)
InChIKeyGQVGISBHZKUCLP-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.93
Rot. Bonds5

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

N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide (PubChem CID 16917772) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
PubChem CID16917772
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
SMILESCc1ccc(Cc2nnc(NC(=O)c3ccc(S(C)(=O)=O)cc3)o2)c(C)c1
InChIInChI=1S/C19H19N3O4S/c1-12-4-5-15(13(2)10-12)11-17-21-22-19(26-17)20-18(23)14-6-8-16(9-7-14)27(3,24)25/h4-10H,11H2,1-3H3,(H,20,22,23)
InChIKeyGQVGISBHZKUCLP-UHFFFAOYSA-N
XLogP2.93
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide (CID 16917772) is N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide is Cc1ccc(Cc2nnc(NC(=O)c3ccc(S(C)(=O)=O)cc3)o2)c(C)c1.
What is the InChIKey of N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide?
The InChIKey is GQVGISBHZKUCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-12-4-5-15(13(2)10-12)11-17-21-22-19(26-17)20-18(23)14-6-8-16(9-7-14)27(3,24)25/h4-10H,11H2,1-3H3,(H,20,22,23).
What are the key properties of N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide?
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide has a molecular weight of 385.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 16917772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).