3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

C20H19N3O6S — CID 71962001

IUPAC3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc1OC
InChIInChI=1S/C20H19N3O6S/c1-27-16-9-7-13(11-17(16)28-2)8-10-18(24)21-20-23-22-19(29-20)14-5-4-6-15(12-14)30(3,25)26/h4-12H,1-3H3,(H,21,23,24)
InChIKeyLWFFDSPFRXMVSS-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.81
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 71962001) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID71962001
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc1OC
InChIInChI=1S/C20H19N3O6S/c1-27-16-9-7-13(11-17(16)28-2)8-10-18(24)21-20-23-22-19(29-20)14-5-4-6-15(12-14)30(3,25)26/h4-12H,1-3H3,(H,21,23,24)
InChIKeyLWFFDSPFRXMVSS-UHFFFAOYSA-N
XLogP2.81
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 41028248
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7655762
3-phenyl-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74753355
(E)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 7578317
3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74910231
(E)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43972333
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9071708
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822896
2-(3-methoxyphenoxy)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977307
N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 78756281
5-methyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 43977835
2-(4-ethoxyphenoxy)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977427

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 71962001) is 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is LWFFDSPFRXMVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-27-16-9-7-13(11-17(16)28-2)8-10-18(24)21-20-23-22-19(29-20)14-5-4-6-15(12-14)30(3,25)26/h4-12H,1-3H3,(H,21,23,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 429.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 71962001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).