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

C17H17N3O3S — CID 75384594

IUPACmethyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cc2noc(-c3ccsc3)n2)cc1
InChIInChI=1S/C17H17N3O3S/c1-20(9-12-3-5-13(6-4-12)17(21)22-2)10-15-18-16(23-19-15)14-7-8-24-11-14/h3-8,11H,9-10H2,1-2H3
InChIKeyZPYIVJROGOEFRF-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.22
Rot. Bonds6

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

methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate (PubChem CID 75384594) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate
PubChem CID75384594
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cc2noc(-c3ccsc3)n2)cc1
InChIInChI=1S/C17H17N3O3S/c1-20(9-12-3-5-13(6-4-12)17(21)22-2)10-15-18-16(23-19-15)14-7-8-24-11-14/h3-8,11H,9-10H2,1-2H3
InChIKeyZPYIVJROGOEFRF-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-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42378286
methyl 4-[[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]methyl]benzoate
CID 167922337
methyl 4-[[methyl-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]amino]methyl]benzoate
CID 56915722
N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 112812417
4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]oxan-4-ol
CID 114952768
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24675635
methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
CID 59913410
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 17453489
methyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 38901917
2-[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636569
N-butyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]butan-1-amine
CID 112815205
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate (CID 75384594) is methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)Cc2noc(-c3ccsc3)n2)cc1.
What is the InChIKey of methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate?
The InChIKey is ZPYIVJROGOEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-20(9-12-3-5-13(6-4-12)17(21)22-2)10-15-18-16(23-19-15)14-7-8-24-11-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate?
methyl 4-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]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-[[methyl-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 75384594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).