3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline

C23H28N4O3 — CID 154683647

IUPAC3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCCOc1ncc(-c2cccc(NCC34CCC(c5nc(C)no5)(CC3)CC4)c2)o1
InChIInChI=1S/C23H28N4O3/c1-3-28-21-24-14-19(29-21)17-5-4-6-18(13-17)25-15-22-7-10-23(11-8-22,12-9-22)20-26-16(2)27-30-20/h4-6,13-14,25H,3,7-12,15H2,1-2H3
InChIKeyLXCLLRJTMIMZKV-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.14
Rot. Bonds7

About 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline

3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (PubChem CID 154683647) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.

Molecular Properties

Compound Name3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
PubChem CID154683647
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCCOc1ncc(-c2cccc(NCC34CCC(c5nc(C)no5)(CC3)CC4)c2)o1
InChIInChI=1S/C23H28N4O3/c1-3-28-21-24-14-19(29-21)17-5-4-6-18(13-17)25-15-22-7-10-23(11-8-22,12-9-22)20-26-16(2)27-30-20/h4-6,13-14,25H,3,7-12,15H2,1-2H3
InChIKeyLXCLLRJTMIMZKV-UHFFFAOYSA-N
XLogP5.14
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The IUPAC name of 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (CID 154683647) is 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.
What is the SMILES notation for 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The canonical SMILES for 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is CCOc1ncc(-c2cccc(NCC34CCC(c5nc(C)no5)(CC3)CC4)c2)o1.
What is the InChIKey of 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The InChIKey is LXCLLRJTMIMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-28-21-24-14-19(29-21)17-5-4-6-18(13-17)25-15-22-7-10-23(11-8-22,12-9-22)20-26-16(2)27-30-20/h4-6,13-14,25H,3,7-12,15H2,1-2H3.
What are the key properties of 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline has a molecular weight of 408.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-1,3-oxazol-5-yl)-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is sourced from PubChem (CID 154683647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).