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

C20H21N3O4S — CID 43974404

IUPACN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCc1ccc(Cc2nnc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)o2)cc1C
InChIInChI=1S/C20H21N3O4S/c1-13-4-5-16(10-14(13)2)12-19-22-23-20(27-19)21-18(24)11-15-6-8-17(9-7-15)28(3,25)26/h4-10H,11-12H2,1-3H3,(H,21,23,24)
InChIKeyFOUWZTDAZDENBL-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.86
Rot. Bonds6

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

N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 43974404) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID43974404
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCc1ccc(Cc2nnc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)o2)cc1C
InChIInChI=1S/C20H21N3O4S/c1-13-4-5-16(10-14(13)2)12-19-22-23-20(27-19)21-18(24)11-15-6-8-17(9-7-15)28(3,25)26/h4-10H,11-12H2,1-3H3,(H,21,23,24)
InChIKeyFOUWZTDAZDENBL-UHFFFAOYSA-N
XLogP2.86
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-nitrophenyl)acetamide
CID 43974466
2-(4-methylsulfonylphenyl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973588
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 43974430
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974330
2-(3,4-dimethylphenyl)-N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 16917815
2-(3-methoxyphenyl)-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43975288
2-(4-methylphenyl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973334
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 44921990
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16917816
5-bromo-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 43974245
2-phenyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974889
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 43974208

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 43974404) is N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide is Cc1ccc(Cc2nnc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)o2)cc1C.
What is the InChIKey of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is FOUWZTDAZDENBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-4-5-16(10-14(13)2)12-19-22-23-20(27-19)21-18(24)11-15-6-8-17(9-7-15)28(3,25)26/h4-10H,11-12H2,1-3H3,(H,21,23,24).
What are the key properties of N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 43974404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).