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

C24H25BrN4O4 — CID 38146303

IUPACmethyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)c1C
InChIInChI=1S/C24H25BrN4O4/c1-15-19(24(31)32-2)7-4-8-20(15)26-23(30)16-9-11-29(12-10-16)14-21-27-22(28-33-21)17-5-3-6-18(25)13-17/h3-8,13,16H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyQVBLYOMJRNAVGI-UHFFFAOYSA-N
MW513.39 g/mol
LogP4.44
Rot. Bonds6

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

methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate (PubChem CID 38146303) has the molecular formula C24H25BrN4O4 and a molecular weight of 513.39 g/mol. Its IUPAC name is methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate
PubChem CID38146303
Molecular FormulaC24H25BrN4O4
Molecular Weight513.39 g/mol
Exact Mass512.11
IUPAC Namemethyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)c1C
InChIInChI=1S/C24H25BrN4O4/c1-15-19(24(31)32-2)7-4-8-20(15)26-23(30)16-9-11-29(12-10-16)14-21-27-22(28-33-21)17-5-3-6-18(25)13-17/h3-8,13,16H,9-12,14H2,1-2H3,(H,26,30)
InChIKeyQVBLYOMJRNAVGI-UHFFFAOYSA-N
XLogP4.44
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43927208
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38145900
methyl 2-[[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38147291
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43927202
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 38146116
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 43927218
ethyl 4-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38145954
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 38146004
N-(3-acetylphenyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38146308
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 38146231
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 38155254
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 43927203

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate (CID 38146303) is methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)c1C.
What is the InChIKey of methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate?
The InChIKey is QVBLYOMJRNAVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O4/c1-15-19(24(31)32-2)7-4-8-20(15)26-23(30)16-9-11-29(12-10-16)14-21-27-22(28-33-21)17-5-3-6-18(25)13-17/h3-8,13,16H,9-12,14H2,1-2H3,(H,26,30).
What are the key properties of methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate?
methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate has a molecular weight of 513.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 38146303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).