[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate

C22H26BrN3O5 — CID 46015539

IUPAC[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1
InChIInChI=1S/C22H26BrN3O5/c1-2-4-21(28)30-15-18(27)13-26(14-19-5-3-12-29-19)11-10-20-24-22(25-31-20)16-6-8-17(23)9-7-16/h3,5-9,12,18,27H,2,4,10-11,13-15H2,1H3
InChIKeyKUECKPODZJRTQB-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.84
Rot. Bonds12

About [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate

[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 46015539) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
PubChem CID46015539
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC Name[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1
InChIInChI=1S/C22H26BrN3O5/c1-2-4-21(28)30-15-18(27)13-26(14-19-5-3-12-29-19)11-10-20-24-22(25-31-20)16-6-8-17(23)9-7-16/h3,5-9,12,18,27H,2,4,10-11,13-15H2,1H3
InChIKeyKUECKPODZJRTQB-UHFFFAOYSA-N
XLogP3.84
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

[2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate
CID 42838949
(2R)-1-[furan-2-ylmethyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93178462
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 83272653
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 83277431
[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163907
[(2R)-3-[furan-2-ylmethyl(thiophen-3-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 93162504
[(2S)-3-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163364
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butylfuran-2-carboxamide
CID 83273296
(2R)-1-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-3-phenylpropan-2-ol
CID 93178427
[3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate
CID 42839104
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344754
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-cyclohexylfuran-2-carboxamide
CID 83279040

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate (CID 46015539) is [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1.
What is the InChIKey of [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is KUECKPODZJRTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-2-4-21(28)30-15-18(27)13-26(14-19-5-3-12-29-19)11-10-20-24-22(25-31-20)16-6-8-17(23)9-7-16/h3,5-9,12,18,27H,2,4,10-11,13-15H2,1H3.
What are the key properties of [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate?
[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 492.37 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 46015539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).