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

C15H13N3O3S — CID 17453489

IUPACmethyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nc(-c3ccsc3)no2)cc1
InChIInChI=1S/C15H13N3O3S/c1-20-15(19)10-2-4-12(5-3-10)16-8-13-17-14(18-21-13)11-6-7-22-9-11/h2-7,9,16H,8H2,1H3
InChIKeyAINMGHUTVZBXEE-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.20
Rot. Bonds5

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

methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate (PubChem CID 17453489) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
PubChem CID17453489
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Namemethyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2nc(-c3ccsc3)no2)cc1
InChIInChI=1S/C15H13N3O3S/c1-20-15(19)10-2-4-12(5-3-10)16-8-13-17-14(18-21-13)11-6-7-22-9-11/h2-7,9,16H,8H2,1H3
InChIKeyAINMGHUTVZBXEE-UHFFFAOYSA-N
XLogP3.20
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 47431933
methyl 4-[5-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 42378286
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 47429780
2-chloro-N-(2-methylbutan-2-yl)-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 60539230
N-(4-methoxyphenyl)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 26688697
N-butyl-N-methyl-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzenesulfonamide
CID 24616632
2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 48682452
1-cyclopropyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine;hydrochloride
CID 119947853
2-cyclopropyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]acetic acid
CID 55107388
2-chloro-N-cyclohexyl-N-methyl-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 55917418
N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]naphthalen-1-amine
CID 51252522

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate (CID 17453489) is methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2nc(-c3ccsc3)no2)cc1.
What is the InChIKey of methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
The InChIKey is AINMGHUTVZBXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-15(19)10-2-4-12(5-3-10)16-8-13-17-14(18-21-13)11-6-7-22-9-11/h2-7,9,16H,8H2,1H3.
What are the key properties of methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate?
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate has a molecular weight of 315.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 17453489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).