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

C25H25BrN4O6 — CID 43927208

IUPACdimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C25H25BrN4O6/c1-34-24(32)17-10-18(25(33)35-2)13-20(12-17)27-23(31)15-6-8-30(9-7-15)14-21-28-22(29-36-21)16-4-3-5-19(26)11-16/h3-5,10-13,15H,6-9,14H2,1-2H3,(H,27,31)
InChIKeyISFYETMVAQKEKF-UHFFFAOYSA-N
MW557.40 g/mol
LogP3.92
Rot. Bonds7

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

dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 43927208) has the molecular formula C25H25BrN4O6 and a molecular weight of 557.40 g/mol. Its IUPAC name is dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID43927208
Molecular FormulaC25H25BrN4O6
Molecular Weight557.40 g/mol
Exact Mass556.10
IUPAC Namedimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C25H25BrN4O6/c1-34-24(32)17-10-18(25(33)35-2)13-20(12-17)27-23(31)15-6-8-30(9-7-15)14-21-28-22(29-36-21)16-4-3-5-19(26)11-16/h3-5,10-13,15H,6-9,14H2,1-2H3,(H,27,31)
InChIKeyISFYETMVAQKEKF-UHFFFAOYSA-N
XLogP3.92
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
ethyl 4-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 38145954
methyl 3-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]-2-methylbenzoate
CID 38146303
N-(3-bromophenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38114825
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38145900
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-tert-butylpiperidine-4-carboxamide
CID 38145803
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 43927218
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-cyclooctylpiperidine-4-carboxamide
CID 38146443
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 38146231
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 38146054

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate (CID 43927208) is dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C2CCN(Cc3nc(-c4cccc(Br)c4)no3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ISFYETMVAQKEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O6/c1-34-24(32)17-10-18(25(33)35-2)13-20(12-17)27-23(31)15-6-8-30(9-7-15)14-21-28-22(29-36-21)16-4-3-5-19(26)11-16/h3-5,10-13,15H,6-9,14H2,1-2H3,(H,27,31).
What are the key properties of dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 557.40 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43927208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).