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

C16H19N3O6S — CID 9188775

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCCc2nnc(S(C)(=O)=O)o2)c1
InChIInChI=1S/C16H19N3O6S/c1-23-12-5-6-13(24-2)11(10-12)4-7-14(20)17-9-8-15-18-19-16(25-15)26(3,21)22/h4-7,10H,8-9H2,1-3H3,(H,17,20)/b7-4+
InChIKeyFRZGSMANNDRPSU-QPJJXVBHSA-N
MW381.41 g/mol
LogP0.86
Rot. Bonds8

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

(E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide (PubChem CID 9188775) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide
PubChem CID9188775
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCCc2nnc(S(C)(=O)=O)o2)c1
InChIInChI=1S/C16H19N3O6S/c1-23-12-5-6-13(24-2)11(10-12)4-7-14(20)17-9-8-15-18-19-16(25-15)26(3,21)22/h4-7,10H,8-9H2,1-3H3,(H,17,20)/b7-4+
InChIKeyFRZGSMANNDRPSU-QPJJXVBHSA-N
XLogP0.86
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.86
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

(E)-3-(2,5-dimethoxyphenyl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 51058064
(E)-3-(4-fluorophenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide
CID 9188764
(E)-3-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 35742707
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 42991733
(E)-3-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 47099182
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]prop-2-enamide
CID 11304701
(E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide
CID 9189136
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide (CID 9188775) is (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)NCCc2nnc(S(C)(=O)=O)o2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is FRZGSMANNDRPSU-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-23-12-5-6-13(24-2)11(10-12)4-7-14(20)17-9-8-15-18-19-16(25-15)26(3,21)22/h4-7,10H,8-9H2,1-3H3,(H,17,20)/b7-4+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 381.41 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 9188775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).