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

C20H28N4O4S — CID 3046123

IUPAC2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
SMILESCCN(CC)CCOC(=O)CNC(=O)C(C)SCc1nc(-c2ccccc2)no1
InChIInChI=1S/C20H28N4O4S/c1-4-24(5-2)11-12-27-18(25)13-21-20(26)15(3)29-14-17-22-19(23-28-17)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3,(H,21,26)
InChIKeyCMADZZQEMWQXMI-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.36
Rot. Bonds12

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

2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate (PubChem CID 3046123) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
PubChem CID3046123
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
SMILESCCN(CC)CCOC(=O)CNC(=O)C(C)SCc1nc(-c2ccccc2)no1
InChIInChI=1S/C20H28N4O4S/c1-4-24(5-2)11-12-27-18(25)13-21-20(26)15(3)29-14-17-22-19(23-28-17)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3,(H,21,26)
InChIKeyCMADZZQEMWQXMI-UHFFFAOYSA-N
XLogP2.36
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The IUPAC name of 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate (CID 3046123) is 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The canonical SMILES for 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate is CCN(CC)CCOC(=O)CNC(=O)C(C)SCc1nc(-c2ccccc2)no1.
What is the InChIKey of 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The InChIKey is CMADZZQEMWQXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-4-24(5-2)11-12-27-18(25)13-21-20(26)15(3)29-14-17-22-19(23-28-17)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3,(H,21,26).
What are the key properties of 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate has a molecular weight of 420.54 g/mol, XLogP of 2.36, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate is sourced from PubChem (CID 3046123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).