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

C24H28N4O2 — CID 154683559

IUPAC3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCc1cnc(C23CCC(CNc4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)o1
InChIInChI=1S/C24H28N4O2/c1-16-14-25-22(29-16)24-10-7-23(8-11-24,9-12-24)15-26-19-4-2-3-18(13-19)21-27-20(28-30-21)17-5-6-17/h2-4,13-14,17,26H,5-12,15H2,1H3
InChIKeyNJEOTQKYBUQKQV-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.61
Rot. Bonds6

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

3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (PubChem CID 154683559) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
PubChem CID154683559
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCc1cnc(C23CCC(CNc4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)o1
InChIInChI=1S/C24H28N4O2/c1-16-14-25-22(29-16)24-10-7-23(8-11-24,9-12-24)15-26-19-4-2-3-18(13-19)21-27-20(28-30-21)17-5-6-17/h2-4,13-14,17,26H,5-12,15H2,1H3
InChIKeyNJEOTQKYBUQKQV-UHFFFAOYSA-N
XLogP5.61
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The IUPAC name of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (CID 154683559) is 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.
What is the SMILES notation for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The canonical SMILES for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is Cc1cnc(C23CCC(CNc4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)o1.
What is the InChIKey of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The InChIKey is NJEOTQKYBUQKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16-14-25-22(29-16)24-10-7-23(8-11-24,9-12-24)15-26-19-4-2-3-18(13-19)21-27-20(28-30-21)17-5-6-17/h2-4,13-14,17,26H,5-12,15H2,1H3.
What are the key properties of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline has a molecular weight of 404.51 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is sourced from PubChem (CID 154683559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).