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

C18H24N4O4S — CID 3046122

IUPAC2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
SMILESCC(SCc1nc(-c2ccccc2)no1)C(=O)NCC(=O)OCCN(C)C
InChIInChI=1S/C18H24N4O4S/c1-13(18(24)19-11-16(23)25-10-9-22(2)3)27-12-15-20-17(21-26-15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,24)
InChIKeyNVTNFAHBQHBZNN-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.58
Rot. Bonds10

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

2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate (PubChem CID 3046122) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
PubChem CID3046122
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate
SMILESCC(SCc1nc(-c2ccccc2)no1)C(=O)NCC(=O)OCCN(C)C
InChIInChI=1S/C18H24N4O4S/c1-13(18(24)19-11-16(23)25-10-9-22(2)3)27-12-15-20-17(21-26-15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,24)
InChIKeyNVTNFAHBQHBZNN-UHFFFAOYSA-N
XLogP1.58
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate (CID 3046122) is 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate is CC(SCc1nc(-c2ccccc2)no1)C(=O)NCC(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
The InChIKey is NVTNFAHBQHBZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-13(18(24)19-11-16(23)25-10-9-22(2)3)27-12-15-20-17(21-26-15)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,19,24).
What are the key properties of 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate?
2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate has a molecular weight of 392.48 g/mol, XLogP of 1.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoylamino]acetate is sourced from PubChem (CID 3046122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).