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

C17H17N3O3S — CID 42378286

IUPACmethyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN(C)Cc3ccsc3)n2)cc1
InChIInChI=1S/C17H17N3O3S/c1-20(9-12-7-8-24-11-12)10-15-18-16(19-23-15)13-3-5-14(6-4-13)17(21)22-2/h3-8,11H,9-10H2,1-2H3
InChIKeyRZKWNCKIHMODRK-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.22
Rot. Bonds6

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

methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 42378286) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID42378286
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN(C)Cc3ccsc3)n2)cc1
InChIInChI=1S/C17H17N3O3S/c1-20(9-12-7-8-24-11-12)10-15-18-16(19-23-15)13-3-5-14(6-4-13)17(21)22-2/h3-8,11H,9-10H2,1-2H3
InChIKeyRZKWNCKIHMODRK-UHFFFAOYSA-N
XLogP3.22
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[5-[[methyl(quinoxalin-6-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42196053
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CID 75384594
methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 30853101
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 17453489
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4-[methyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]butanoic acid
CID 55006126
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292
methyl 4-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 42378286) is methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN(C)Cc3ccsc3)n2)cc1.
What is the InChIKey of methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is RZKWNCKIHMODRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-20(9-12-7-8-24-11-12)10-15-18-16(19-23-15)13-3-5-14(6-4-13)17(21)22-2/h3-8,11H,9-10H2,1-2H3.
What are the key properties of methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 343.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 42378286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).