[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C20H24N2O5S — CID 30965477

IUPAC[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-13-18(14(2)27-22-13)11-28-12-20(25)26-10-19(24)17-6-4-16(5-7-17)8-9-21-15(3)23/h4-7H,8-12H2,1-3H3,(H,21,23)
InChIKeyKTDFRWPNHNXABH-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.63
Rot. Bonds10

About [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 30965477) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID30965477
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-13-18(14(2)27-22-13)11-28-12-20(25)26-10-19(24)17-6-4-16(5-7-17)8-9-21-15(3)23/h4-7H,8-12H2,1-3H3,(H,21,23)
InChIKeyKTDFRWPNHNXABH-UHFFFAOYSA-N
XLogP2.63
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 30965477) is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is CC(=O)NCCc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1.
What is the InChIKey of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is KTDFRWPNHNXABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-18(14(2)27-22-13)11-28-12-20(25)26-10-19(24)17-6-4-16(5-7-17)8-9-21-15(3)23/h4-7H,8-12H2,1-3H3,(H,21,23).
What are the key properties of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 404.49 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 30965477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).