(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide

C25H29N3O6S — CID 55496415

About (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide (PubChem CID 55496415) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
• PubChem CID: 55496415
• Molecular Formula: C25H29N3O6S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.18
• IUPAC Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)NCc2ccccc2S(=O)(=O)N(C)C)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C25H29N3O6S/c1-17-21(18(2)34-27-17)16-33-22-12-10-19(14-23(22)32-5)11-13-25(29)26-15-20-8-6-7-9-24(20)35(30,31)28(3)4/h6-14H,15-16H2,1-5H3,(H,26,29)/b13-11+
• InChIKey: UGGVSJDXNBERFH-ACCUITESSA-N
• XLogP: 3.46
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide (CID 55496415) is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2ccccc2S(=O)(=O)N(C)C)ccc1OCc1c(C)noc1C.

What is the InChIKey of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide?

The InChIKey is UGGVSJDXNBERFH-ACCUITESSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17-21(18(2)34-27-17)16-33-22-12-10-19(14-23(22)32-5)11-13-25(29)26-15-20-8-6-7-9-24(20)35(30,31)28(3)4/h6-14H,15-16H2,1-5H3,(H,26,29)/b13-11+.

What are the key properties of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide?

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide has a molecular weight of 499.59 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[[2-(dimethylsulfamoyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55496415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).