3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole

C22H37N3O2 — CID 146396034

IUPAC3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole
SMILESCc1noc(C)c1CC(C)(C)CCC(C)(C)CCc1nc(C(C)(C)C)no1
InChIInChI=1S/C22H37N3O2/c1-15-17(16(2)26-24-15)14-22(8,9)13-12-21(6,7)11-10-18-23-19(25-27-18)20(3,4)5/h10-14H2,1-9H3
InChIKeyZISYOJSHQGKTGN-UHFFFAOYSA-N
MW375.56 g/mol
LogP5.98
Rot. Bonds8

About 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole

3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole (PubChem CID 146396034) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole
PubChem CID146396034
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole
SMILESCc1noc(C)c1CC(C)(C)CCC(C)(C)CCc1nc(C(C)(C)C)no1
InChIInChI=1S/C22H37N3O2/c1-15-17(16(2)26-24-15)14-22(8,9)13-12-21(6,7)11-10-18-23-19(25-27-18)20(3,4)5/h10-14H2,1-9H3
InChIKeyZISYOJSHQGKTGN-UHFFFAOYSA-N
XLogP5.98
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole (CID 146396034) is 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole is Cc1noc(C)c1CC(C)(C)CCC(C)(C)CCc1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole?
The InChIKey is ZISYOJSHQGKTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-15-17(16(2)26-24-15)14-22(8,9)13-12-21(6,7)11-10-18-23-19(25-27-18)20(3,4)5/h10-14H2,1-9H3.
What are the key properties of 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole has a molecular weight of 375.56 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-3,3,6,6-tetramethylheptyl]-1,2,4-oxadiazole is sourced from PubChem (CID 146396034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).