3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole

C12H21N3O2S — CID 102655477

IUPAC3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCC1(OCc2nc(CSC(C)(C)C)no2)CNC1
InChIInChI=1S/C12H21N3O2S/c1-11(2,3)18-6-9-14-10(17-15-9)5-16-12(4)7-13-8-12/h13H,5-8H2,1-4H3
InChIKeyZLOIONAYULYFIC-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.98
Rot. Bonds5

About 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole

3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole (PubChem CID 102655477) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
PubChem CID102655477
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCC1(OCc2nc(CSC(C)(C)C)no2)CNC1
InChIInChI=1S/C12H21N3O2S/c1-11(2,3)18-6-9-14-10(17-15-9)5-16-12(4)7-13-8-12/h13H,5-8H2,1-4H3
InChIKeyZLOIONAYULYFIC-UHFFFAOYSA-N
XLogP1.98
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(ethylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655473
3-butyl-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655530
4-[[5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 102655351
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103473115
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole
CID 102655553
3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655427
[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanol
CID 65137668
3-[(2-methoxyphenyl)methyl]-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655400
N-[[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopropylmethanamine
CID 65133564
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655449
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazole
CID 102655585
3-(3-ethylcyclopentyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655502

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole (CID 102655477) is 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole is CC1(OCc2nc(CSC(C)(C)C)no2)CNC1.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole?
The InChIKey is ZLOIONAYULYFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-11(2,3)18-6-9-14-10(17-15-9)5-16-12(4)7-13-8-12/h13H,5-8H2,1-4H3.
What are the key properties of 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole?
3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole has a molecular weight of 271.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 102655477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).