3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole

C20H36N4OS — CID 157351680

IUPAC3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(C(C)(C)C)s1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C10H18N2O.C10H18N2S/c1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h2*1-6H3
InChIKeyBHPLXXAJJKWCRD-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.80
Rot. Bonds

About 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole

3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole (PubChem CID 157351680) has the molecular formula C20H36N4OS and a molecular weight of 380.60 g/mol. Its IUPAC name is 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole
PubChem CID157351680
Molecular FormulaC20H36N4OS
Molecular Weight380.60 g/mol
Exact Mass380.26
IUPAC Name3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(C(C)(C)C)s1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C10H18N2O.C10H18N2S/c1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h2*1-6H3
InChIKeyBHPLXXAJJKWCRD-UHFFFAOYSA-N
XLogP5.80
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole?
The IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole (CID 157351680) is 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole.
What is the SMILES notation for 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole?
The canonical SMILES for 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole is CC(C)(C)c1nnc(C(C)(C)C)s1.CC(C)(C)c1noc(C(C)(C)C)n1.
What is the InChIKey of 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole?
The InChIKey is BHPLXXAJJKWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.C10H18N2S/c1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h2*1-6H3.
What are the key properties of 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole?
3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole has a molecular weight of 380.60 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1,2,4-oxadiazole;2,5-ditert-butyl-1,3,4-thiadiazole is sourced from PubChem (CID 157351680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).