ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate

C16H19N3O4S — CID 3046120

IUPACethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)C(C)SCc1nc(-c2ccccc2)no1
InChIInChI=1S/C16H19N3O4S/c1-3-22-14(20)9-17-16(21)11(2)24-10-13-18-15(19-23-13)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,21)
InChIKeyGQDZQNFNFVMPEJ-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.04
Rot. Bonds8

About ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate

ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate (PubChem CID 3046120) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
PubChem CID3046120
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)C(C)SCc1nc(-c2ccccc2)no1
InChIInChI=1S/C16H19N3O4S/c1-3-22-14(20)9-17-16(21)11(2)24-10-13-18-15(19-23-13)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,21)
InChIKeyGQDZQNFNFVMPEJ-UHFFFAOYSA-N
XLogP2.04
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The IUPAC name of ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate (CID 3046120) is ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The canonical SMILES for ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate is CCOC(=O)CNC(=O)C(C)SCc1nc(-c2ccccc2)no1.
What is the InChIKey of ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The InChIKey is GQDZQNFNFVMPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-3-22-14(20)9-17-16(21)11(2)24-10-13-18-15(19-23-13)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,21).
What are the key properties of ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate has a molecular weight of 349.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate is sourced from PubChem (CID 3046120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).