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

C26H32N4O3 — CID 154682941

IUPACN-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline
SMILESCc1noc(C23CCC(CNc4cccc(-c5cnc(C6CCOCC6)o5)c4)(CC2)CC3)n1
InChIInChI=1S/C26H32N4O3/c1-18-29-24(33-30-18)26-10-7-25(8-11-26,9-12-26)17-28-21-4-2-3-20(15-21)22-16-27-23(32-22)19-5-13-31-14-6-19/h2-4,15-16,19,28H,5-14,17H2,1H3
InChIKeyZODASJVWCACKFX-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.63
Rot. Bonds6

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

N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline (PubChem CID 154682941) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline.

Molecular Properties

Compound NameN-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline
PubChem CID154682941
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline
SMILESCc1noc(C23CCC(CNc4cccc(-c5cnc(C6CCOCC6)o5)c4)(CC2)CC3)n1
InChIInChI=1S/C26H32N4O3/c1-18-29-24(33-30-18)26-10-7-25(8-11-26,9-12-26)17-28-21-4-2-3-20(15-21)22-16-27-23(32-22)19-5-13-31-14-6-19/h2-4,15-16,19,28H,5-14,17H2,1H3
InChIKeyZODASJVWCACKFX-UHFFFAOYSA-N
XLogP5.63
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline?
The IUPAC name of N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline (CID 154682941) is N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline.
What is the SMILES notation for N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline?
The canonical SMILES for N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline is Cc1noc(C23CCC(CNc4cccc(-c5cnc(C6CCOCC6)o5)c4)(CC2)CC3)n1.
What is the InChIKey of N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline?
The InChIKey is ZODASJVWCACKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-29-24(33-30-18)26-10-7-25(8-11-26,9-12-26)17-28-21-4-2-3-20(15-21)22-16-27-23(32-22)19-5-13-31-14-6-19/h2-4,15-16,19,28H,5-14,17H2,1H3.
What are the key properties of N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline?
N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline has a molecular weight of 448.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]aniline is sourced from PubChem (CID 154682941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).