ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate

C14H19N5O4 — CID 59909404

IUPACethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C14H19N5O4/c1-4-11(14(21)22-5-2)19-7-6-15-12(13(19)20)16-8-10-9(3)17-23-18-10/h6-7,11H,4-5,8H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyDGGPUHQDOARCDE-NSHDSACASA-N
MW321.34 g/mol
LogP1.06
Rot. Bonds7

About ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate

ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate (PubChem CID 59909404) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
PubChem CID59909404
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Nameethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate
SMILESCCOC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C14H19N5O4/c1-4-11(14(21)22-5-2)19-7-6-15-12(13(19)20)16-8-10-9(3)17-23-18-10/h6-7,11H,4-5,8H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyDGGPUHQDOARCDE-NSHDSACASA-N
XLogP1.06
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The IUPAC name of ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate (CID 59909404) is ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate is CCOC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O.
What is the InChIKey of ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
The InChIKey is DGGPUHQDOARCDE-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N5O4/c1-4-11(14(21)22-5-2)19-7-6-15-12(13(19)20)16-8-10-9(3)17-23-18-10/h6-7,11H,4-5,8H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate?
ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate has a molecular weight of 321.34 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoate is sourced from PubChem (CID 59909404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).