(E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

C17H22N4O4S — CID 86938904

IUPAC(E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NC(c2nc(C)no2)C(C)C)cc1
InChIInChI=1S/C17H22N4O4S/c1-11(2)16(17-19-12(3)21-25-17)20-15(22)10-7-13-5-8-14(9-6-13)26(23,24)18-4/h5-11,16,18H,1-4H3,(H,20,22)/b10-7+
InChIKeyNIGFHUYQFFTPNY-JXMROGBWSA-N
MW378.45 g/mol
LogP1.81
Rot. Bonds7

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

(E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 86938904) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID86938904
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name(E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NC(c2nc(C)no2)C(C)C)cc1
InChIInChI=1S/C17H22N4O4S/c1-11(2)16(17-19-12(3)21-25-17)20-15(22)10-7-13-5-8-14(9-6-13)26(23,24)18-4/h5-11,16,18H,1-4H3,(H,20,22)/b10-7+
InChIKeyNIGFHUYQFFTPNY-JXMROGBWSA-N
XLogP1.81
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (CID 86938904) is (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)NC(c2nc(C)no2)C(C)C)cc1.
What is the InChIKey of (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is NIGFHUYQFFTPNY-JXMROGBWSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11(2)16(17-19-12(3)21-25-17)20-15(22)10-7-13-5-8-14(9-6-13)26(23,24)18-4/h5-11,16,18H,1-4H3,(H,20,22)/b10-7+.
What are the key properties of (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 378.45 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86938904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).