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

C27H32N4O2 — CID 155060688

IUPACN-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline
SMILESCC(Nc1cccc(-c2cnc(C3CC3)o2)c1)C12CCC(c3nc(C4CC4)no3)(CC1)CC2
InChIInChI=1S/C27H32N4O2/c1-17(29-21-4-2-3-20(15-21)22-16-28-24(32-22)19-7-8-19)26-9-12-27(13-10-26,14-11-26)25-30-23(31-33-25)18-5-6-18/h2-4,15-19,29H,5-14H2,1H3
InChIKeyZPOJIBYVFDSISY-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.57
Rot. Bonds7

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

N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline (PubChem CID 155060688) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound NameN-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline
PubChem CID155060688
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline
SMILESCC(Nc1cccc(-c2cnc(C3CC3)o2)c1)C12CCC(c3nc(C4CC4)no3)(CC1)CC2
InChIInChI=1S/C27H32N4O2/c1-17(29-21-4-2-3-20(15-21)22-16-28-24(32-22)19-7-8-19)26-9-12-27(13-10-26,14-11-26)25-30-23(31-33-25)18-5-6-18/h2-4,15-19,29H,5-14H2,1H3
InChIKeyZPOJIBYVFDSISY-UHFFFAOYSA-N
XLogP6.57
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline?
The IUPAC name of N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline (CID 155060688) is N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline.
What is the SMILES notation for N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline?
The canonical SMILES for N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline is CC(Nc1cccc(-c2cnc(C3CC3)o2)c1)C12CCC(c3nc(C4CC4)no3)(CC1)CC2.
What is the InChIKey of N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline?
The InChIKey is ZPOJIBYVFDSISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-17(29-21-4-2-3-20(15-21)22-16-28-24(32-22)19-7-8-19)26-9-12-27(13-10-26,14-11-26)25-30-23(31-33-25)18-5-6-18/h2-4,15-19,29H,5-14H2,1H3.
What are the key properties of N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline?
N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline has a molecular weight of 444.58 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]ethyl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 155060688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).