(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate

C21H23N3O4S — CID 55734871

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
SMILESCC1CN(Cc2ccc(C(=O)OCc3nc(-c4cccs4)no3)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O4S/c1-14-10-24(11-15(2)27-14)12-16-5-7-17(8-6-16)21(25)26-13-19-22-20(23-28-19)18-4-3-9-29-18/h3-9,14-15H,10-13H2,1-2H3
InChIKeyOLHZTQYOFGWFEX-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.76
Rot. Bonds6

About (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate (PubChem CID 55734871) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
PubChem CID55734871
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
SMILESCC1CN(Cc2ccc(C(=O)OCc3nc(-c4cccs4)no3)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O4S/c1-14-10-24(11-15(2)27-14)12-16-5-7-17(8-6-16)21(25)26-13-19-22-20(23-28-19)18-4-3-9-29-18/h3-9,14-15H,10-13H2,1-2H3
InChIKeyOLHZTQYOFGWFEX-UHFFFAOYSA-N
XLogP3.76
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate with MolForge

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Related Compounds

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995845
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
CID 97009399
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 55356009
N-methyl-4-[(3-methylpiperidin-1-yl)methyl]-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 132663656
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511487
5-[[2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55627333
[4-(methoxymethyl)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 26109899
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2-hydroxybenzoate
CID 18171316
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
CID 18138336

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate (CID 55734871) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate is CC1CN(Cc2ccc(C(=O)OCc3nc(-c4cccs4)no3)cc2)CC(C)O1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
The InChIKey is OLHZTQYOFGWFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-10-24(11-15(2)27-14)12-16-5-7-17(8-6-16)21(25)26-13-19-22-20(23-28-19)18-4-3-9-29-18/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate has a molecular weight of 413.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate is sourced from PubChem (CID 55734871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).