(E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide

C17H21N3O5S — CID 9187026

IUPAC(E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@H](c2nnc(S(C)(=O)=O)o2)C(C)C)cc1
InChIInChI=1S/C17H21N3O5S/c1-11(2)15(16-19-20-17(25-16)26(4,22)23)18-14(21)10-7-12-5-8-13(24-3)9-6-12/h5-11,15H,1-4H3,(H,18,21)/b10-7+/t15-/m0/s1
InChIKeySABXIUNOIDJIDP-VSGCLNPGSA-N
MW379.44 g/mol
LogP2.01
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide (PubChem CID 9187026) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide
PubChem CID9187026
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@H](c2nnc(S(C)(=O)=O)o2)C(C)C)cc1
InChIInChI=1S/C17H21N3O5S/c1-11(2)15(16-19-20-17(25-16)26(4,22)23)18-14(21)10-7-12-5-8-13(24-3)9-6-12/h5-11,15H,1-4H3,(H,18,21)/b10-7+/t15-/m0/s1
InChIKeySABXIUNOIDJIDP-VSGCLNPGSA-N
XLogP2.01
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
4-methoxy-N-[(1S)-3-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butyl]benzamide
CID 9187293
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 93486677
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 94016154
(E)-3-(4-methoxyphenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 103855852
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
(E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 86938904
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(E)-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9246720
(E)-N-(2-hydroxy-3-methylbutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115746094

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide (CID 9187026) is (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@H](c2nnc(S(C)(=O)=O)o2)C(C)C)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide?
The InChIKey is SABXIUNOIDJIDP-VSGCLNPGSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11(2)15(16-19-20-17(25-16)26(4,22)23)18-14(21)10-7-12-5-8-13(24-3)9-6-12/h5-11,15H,1-4H3,(H,18,21)/b10-7+/t15-/m0/s1.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 9187026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).