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

C26H32N4O2 — CID 154683677

IUPACN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline
SMILESCCCc1ncc(-c2cccc(NCC34CCC(c5nc(C6CC6)no5)(CC3)CC4)c2)o1
InChIInChI=1S/C26H32N4O2/c1-2-4-22-27-16-21(31-22)19-5-3-6-20(15-19)28-17-25-9-12-26(13-10-25,14-11-25)24-29-23(30-32-24)18-7-8-18/h3,5-6,15-16,18,28H,2,4,7-14,17H2,1H3
InChIKeyMWWYZTSTKMEFBH-UHFFFAOYSA-N
MW432.57 g/mol
LogP6.26
Rot. Bonds8

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

N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline (PubChem CID 154683677) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline
PubChem CID154683677
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC NameN-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline
SMILESCCCc1ncc(-c2cccc(NCC34CCC(c5nc(C6CC6)no5)(CC3)CC4)c2)o1
InChIInChI=1S/C26H32N4O2/c1-2-4-22-27-16-21(31-22)19-5-3-6-20(15-19)28-17-25-9-12-26(13-10-25,14-11-25)24-29-23(30-32-24)18-7-8-18/h3,5-6,15-16,18,28H,2,4,7-14,17H2,1H3
InChIKeyMWWYZTSTKMEFBH-UHFFFAOYSA-N
XLogP6.26
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline?
The IUPAC name of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline (CID 154683677) is N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline.
What is the SMILES notation for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline?
The canonical SMILES for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline is CCCc1ncc(-c2cccc(NCC34CCC(c5nc(C6CC6)no5)(CC3)CC4)c2)o1.
What is the InChIKey of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline?
The InChIKey is MWWYZTSTKMEFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-2-4-22-27-16-21(31-22)19-5-3-6-20(15-19)28-17-25-9-12-26(13-10-25,14-11-25)24-29-23(30-32-24)18-7-8-18/h3,5-6,15-16,18,28H,2,4,7-14,17H2,1H3.
What are the key properties of N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline?
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline has a molecular weight of 432.57 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(2-propyl-1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 154683677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).