methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate

C21H19N5O3 — CID 42196053

IUPACmethyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN(C)Cc3ccc4nccnc4c3)n2)cc1
InChIInChI=1S/C21H19N5O3/c1-26(12-14-3-8-17-18(11-14)23-10-9-22-17)13-19-24-20(25-29-19)15-4-6-16(7-5-15)21(27)28-2/h3-11H,12-13H2,1-2H3
InChIKeyXWSLWKWSHOTDOT-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.10
Rot. Bonds6

About methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 42196053) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID42196053
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Namemethyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN(C)Cc3ccc4nccnc4c3)n2)cc1
InChIInChI=1S/C21H19N5O3/c1-26(12-14-3-8-17-18(11-14)23-10-9-22-17)13-19-24-20(25-29-19)15-4-6-16(7-5-15)21(27)28-2/h3-11H,12-13H2,1-2H3
InChIKeyXWSLWKWSHOTDOT-UHFFFAOYSA-N
XLogP3.10
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate with MolForge

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Related Compounds

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1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
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4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 42540179
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate
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methyl 4-[[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
CID 37415048
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
methyl 4-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
CID 37411312
methyl 4-[5-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 45192773
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine
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methyl 4-[[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 42196053) is methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN(C)Cc3ccc4nccnc4c3)n2)cc1.
What is the InChIKey of methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is XWSLWKWSHOTDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-26(12-14-3-8-17-18(11-14)23-10-9-22-17)13-19-24-20(25-29-19)15-4-6-16(7-5-15)21(27)28-2/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 389.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 42196053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).