[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C25H27N3O6S — CID 4841231

About [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 4841231) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

• Compound Name: [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
• PubChem CID: 4841231
• Molecular Formula: C25H27N3O6S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.16
• IUPAC Name: [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
• SMILES: CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CSCc3c(C)noc3C)cc2)cc1
• InChI: InChI=1S/C25H27N3O6S/c1-4-32-21-11-9-20(10-12-21)27-25(31)18-5-7-19(8-6-18)26-23(29)13-33-24(30)15-35-14-22-16(2)28-34-17(22)3/h5-12H,4,13-15H2,1-3H3,(H,26,29)(H,27,31)
• InChIKey: WBYBINDCKWUIJQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 119.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?

The IUPAC name of [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 4841231) is [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

What is the SMILES notation for [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?

The canonical SMILES for [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CSCc3c(C)noc3C)cc2)cc1.

What is the InChIKey of [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?

The InChIKey is WBYBINDCKWUIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-4-32-21-11-9-20(10-12-21)27-25(31)18-5-7-19(8-6-18)26-23(29)13-33-24(30)15-35-14-22-16(2)28-34-17(22)3/h5-12H,4,13-15H2,1-3H3,(H,26,29)(H,27,31).

What are the key properties of [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?

[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 497.57 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 4841231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).