(E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide

C13H13N3O4S — CID 9188470

IUPAC(E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)c1nnc(CNC(=O)/C=C/c2ccccc2)o1
InChIInChI=1S/C13H13N3O4S/c1-21(18,19)13-16-15-12(20-13)9-14-11(17)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,17)/b8-7+
InChIKeyJYRWEMPJQMDOKV-BQYQJAHWSA-N
MW307.33 g/mol
LogP0.80
Rot. Bonds5

About (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide

(E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide (PubChem CID 9188470) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide
PubChem CID9188470
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)c1nnc(CNC(=O)/C=C/c2ccccc2)o1
InChIInChI=1S/C13H13N3O4S/c1-21(18,19)13-16-15-12(20-13)9-14-11(17)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,17)/b8-7+
InChIKeyJYRWEMPJQMDOKV-BQYQJAHWSA-N
XLogP0.80
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]prop-2-enamide
CID 9188764
(E)-3-(4-chlorophenyl)-N-[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pentyl]prop-2-enamide
CID 9189136
N-[(2,5-dimethylfuran-3-yl)methyl]-3-phenylprop-2-enamide
CID 71960718
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]-2-phenoxyacetamide
CID 9188757
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 171137537
(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide
CID 41266696
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744
4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91941415
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
N-(oxiran-2-ylmethyl)-3-phenylprop-2-enamide
CID 131846680
(E)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 7578317

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide (CID 9188470) is (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide is CS(=O)(=O)c1nnc(CNC(=O)/C=C/c2ccccc2)o1.
What is the InChIKey of (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide?
The InChIKey is JYRWEMPJQMDOKV-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-21(18,19)13-16-15-12(20-13)9-14-11(17)8-7-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,17)/b8-7+.
What are the key properties of (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide?
(E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide has a molecular weight of 307.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9188470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).