3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene

C23H26BrN3O5 — CID 143127086

IUPAC3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene
SMILESCC(NC(=O)OC(C)(C)C)c1nnc(-c2cc(Br)cc(C(=O)O)c2)o1.Cc1ccccc1
InChIInChI=1S/C16H18BrN3O5.C7H8/c1-8(18-15(23)25-16(2,3)4)12-19-20-13(24-12)9-5-10(14(21)22)7-11(17)6-9;1-7-5-3-2-4-6-7/h5-8H,1-4H3,(H,18,23)(H,21,22);2-6H,1H3
InChIKeyPJEGNYAFYMCKGG-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.78
Rot. Bonds4

About 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene

3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene (PubChem CID 143127086) has the molecular formula C23H26BrN3O5 and a molecular weight of 504.38 g/mol. Its IUPAC name is 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene.

Molecular Properties

Compound Name3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene
PubChem CID143127086
Molecular FormulaC23H26BrN3O5
Molecular Weight504.38 g/mol
Exact Mass503.11
IUPAC Name3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene
SMILESCC(NC(=O)OC(C)(C)C)c1nnc(-c2cc(Br)cc(C(=O)O)c2)o1.Cc1ccccc1
InChIInChI=1S/C16H18BrN3O5.C7H8/c1-8(18-15(23)25-16(2,3)4)12-19-20-13(24-12)9-5-10(14(21)22)7-11(17)6-9;1-7-5-3-2-4-6-7/h5-8H,1-4H3,(H,18,23)(H,21,22);2-6H,1H3
InChIKeyPJEGNYAFYMCKGG-UHFFFAOYSA-N
XLogP5.78
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-[5-[3-(3-carbamoylfuran-2-yl)-5-(dipropylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 143127069
tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 4681155
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836
tert-butyl N-[1-(4,5-dimethylfuran-2-yl)ethyl]carbamate
CID 130495163
tert-butyl N-[(1R)-1-[5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
CID 166525655
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamate
CID 103947091
3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126762897
3-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(5-propan-2-ylpyrazin-2-yl)benzoic acid
CID 123255084
tert-butyl N-[(1S)-1-(4-phenyl-1,3-oxazol-5-yl)ethyl]carbamate
CID 10661007
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene?
The IUPAC name of 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene (CID 143127086) is 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene.
What is the SMILES notation for 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene?
The canonical SMILES for 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene is CC(NC(=O)OC(C)(C)C)c1nnc(-c2cc(Br)cc(C(=O)O)c2)o1.Cc1ccccc1.
What is the InChIKey of 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene?
The InChIKey is PJEGNYAFYMCKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O5.C7H8/c1-8(18-15(23)25-16(2,3)4)12-19-20-13(24-12)9-5-10(14(21)22)7-11(17)6-9;1-7-5-3-2-4-6-7/h5-8H,1-4H3,(H,18,23)(H,21,22);2-6H,1H3.
What are the key properties of 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene?
3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene has a molecular weight of 504.38 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3,4-oxadiazol-2-yl]benzoic acid;toluene is sourced from PubChem (CID 143127086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).