methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate

C23H23BrN4O4 — CID 38147291

IUPACmethyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1
InChIInChI=1S/C23H23BrN4O4/c1-31-23(30)18-4-2-3-5-19(18)25-22(29)16-10-12-28(13-11-16)14-20-26-21(27-32-20)15-6-8-17(24)9-7-15/h2-9,16H,10-14H2,1H3,(H,25,29)
InChIKeyHJASSVHPBZTIDJ-UHFFFAOYSA-N
MW499.37 g/mol
LogP4.14
Rot. Bonds6

About methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate

methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 38147291) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID38147291
Molecular FormulaC23H23BrN4O4
Molecular Weight499.37 g/mol
Exact Mass498.09
IUPAC Namemethyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1
InChIInChI=1S/C23H23BrN4O4/c1-31-23(30)18-4-2-3-5-19(18)25-22(29)16-10-12-28(13-11-16)14-20-26-21(27-32-20)15-6-8-17(24)9-7-15/h2-9,16H,10-14H2,1H3,(H,25,29)
InChIKeyHJASSVHPBZTIDJ-UHFFFAOYSA-N
XLogP4.14
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38147243
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(1-phenylethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43927396
methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate
CID 38146303
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenoxyphenyl)piperidine-4-carboxamide
CID 43927418
N-(4-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927358
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919896
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,6-diethylphenyl)piperidine-4-carboxamide
CID 38147572
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 38147330
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 38148796
methyl 4,5-dimethoxy-2-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38149060
methyl 4,5-dimethoxy-2-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38142313
N-[2-(3-methoxypropylcarbamoyl)phenyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115317

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate (CID 38147291) is methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1.
What is the InChIKey of methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is HJASSVHPBZTIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c1-31-23(30)18-4-2-3-5-19(18)25-22(29)16-10-12-28(13-11-16)14-20-26-21(27-32-20)15-6-8-17(24)9-7-15/h2-9,16H,10-14H2,1H3,(H,25,29).
What are the key properties of methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate?
methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 499.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 38147291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).