3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide

C18H21BrN4O2 — CID 154684118

IUPAC3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(C23CCC(CNc4cccc(Br)c4)(CC2)CC3)no1
InChIInChI=1S/C18H21BrN4O2/c19-12-2-1-3-13(10-12)21-11-17-4-7-18(8-5-17,9-6-17)16-22-15(14(20)24)25-23-16/h1-3,10,21H,4-9,11H2,(H2,20,24)
InChIKeyCVNRBPBFKGEPHB-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.64
Rot. Bonds5

About 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide

3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 154684118) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID154684118
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(C23CCC(CNc4cccc(Br)c4)(CC2)CC3)no1
InChIInChI=1S/C18H21BrN4O2/c19-12-2-1-3-13(10-12)21-11-17-4-7-18(8-5-17,9-6-17)16-22-15(14(20)24)25-23-16/h1-3,10,21H,4-9,11H2,(H2,20,24)
InChIKeyCVNRBPBFKGEPHB-UHFFFAOYSA-N
XLogP3.64
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683604
4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154682953
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
3-bromo-N-[[4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683346
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 154683602
4-[[2-(3-bromoanilino)acetyl]amino]benzamide
CID 46633398
1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea
CID 154683900
5-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-3-amine
CID 155060431
N-(3-bromophenyl)-3-fluoro-N-[[4-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 154683942
N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
CID 154683335
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(5-cyclopropyl-1,2-oxazol-3-yl)aniline
CID 154683618
(3-methyloxetan-3-yl) N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 159425725

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide (CID 154684118) is 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(C23CCC(CNc4cccc(Br)c4)(CC2)CC3)no1.
What is the InChIKey of 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CVNRBPBFKGEPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c19-12-2-1-3-13(10-12)21-11-17-4-7-18(8-5-17,9-6-17)16-22-15(14(20)24)25-23-16/h1-3,10,21H,4-9,11H2,(H2,20,24).
What are the key properties of 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide?
3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 405.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 154684118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).