3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole

C18H27N3O5S — CID 66966617

IUPAC3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole
SMILESCC(CS(=O)(=O)CC1CCOCC1)c1nc(-c2cc(C(C)(C)C)no2)no1
InChIInChI=1S/C18H27N3O5S/c1-12(10-27(22,23)11-13-5-7-24-8-6-13)17-19-16(21-26-17)14-9-15(20-25-14)18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3
InChIKeyAUDWTMVHUSLURB-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.97
Rot. Bonds6

About 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole

3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole (PubChem CID 66966617) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole
PubChem CID66966617
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole
SMILESCC(CS(=O)(=O)CC1CCOCC1)c1nc(-c2cc(C(C)(C)C)no2)no1
InChIInChI=1S/C18H27N3O5S/c1-12(10-27(22,23)11-13-5-7-24-8-6-13)17-19-16(21-26-17)14-9-15(20-25-14)18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3
InChIKeyAUDWTMVHUSLURB-UHFFFAOYSA-N
XLogP2.97
TPSA108.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole (CID 66966617) is 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole is CC(CS(=O)(=O)CC1CCOCC1)c1nc(-c2cc(C(C)(C)C)no2)no1.
What is the InChIKey of 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole?
The InChIKey is AUDWTMVHUSLURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-12(10-27(22,23)11-13-5-7-24-8-6-13)17-19-16(21-26-17)14-9-15(20-25-14)18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole?
3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole has a molecular weight of 397.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2-oxazol-5-yl)-5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 66966617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).