ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate

C12H17N5O4 — CID 155969936

IUPACethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2nc(N(C)C)no2)o1
InChIInChI=1S/C12H17N5O4/c1-4-19-10(18)8-7-14-12(20-8)13-6-5-9-15-11(16-21-9)17(2)3/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyNWHBEJFALMXIIB-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.95
Rot. Bonds7

About ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate

ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate (PubChem CID 155969936) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate
PubChem CID155969936
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Nameethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2nc(N(C)C)no2)o1
InChIInChI=1S/C12H17N5O4/c1-4-19-10(18)8-7-14-12(20-8)13-6-5-9-15-11(16-21-9)17(2)3/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyNWHBEJFALMXIIB-UHFFFAOYSA-N
XLogP0.95
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate (CID 155969936) is ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(NCCc2nc(N(C)C)no2)o1.
What is the InChIKey of ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate?
The InChIKey is NWHBEJFALMXIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-4-19-10(18)8-7-14-12(20-8)13-6-5-9-15-11(16-21-9)17(2)3/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate?
ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 155969936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).