2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole

C21H39N7O4 — CID 159433232

IUPAC2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole
SMILESC.C.C.Cc1nc(C)c(C)o1.Cc1nnc(C)o1.Cc1noc(C)n1.Cc1noc(C)n1
InChIInChI=1S/C6H9NO.3C4H6N2O.3CH4/c1-4-5(2)8-6(3)7-4;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;;;/h1-3H3;3*1-2H3;3*1H4
InChIKeyLRGBFSGDARKZKM-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.57
Rot. Bonds

About 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole

2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole (PubChem CID 159433232) has the molecular formula C21H39N7O4 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole.

Molecular Properties

Compound Name2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole
PubChem CID159433232
Molecular FormulaC21H39N7O4
Molecular Weight453.59 g/mol
Exact Mass453.31
IUPAC Name2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole
SMILESC.C.C.Cc1nc(C)c(C)o1.Cc1nnc(C)o1.Cc1noc(C)n1.Cc1noc(C)n1
InChIInChI=1S/C6H9NO.3C4H6N2O.3CH4/c1-4-5(2)8-6(3)7-4;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;;;/h1-3H3;3*1-2H3;3*1H4
InChIKeyLRGBFSGDARKZKM-UHFFFAOYSA-N
XLogP5.57
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500453.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole?
The IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole (CID 159433232) is 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole.
What is the SMILES notation for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole?
The canonical SMILES for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole is C.C.C.Cc1nc(C)c(C)o1.Cc1nnc(C)o1.Cc1noc(C)n1.Cc1noc(C)n1.
What is the InChIKey of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole?
The InChIKey is LRGBFSGDARKZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.3C4H6N2O.3CH4/c1-4-5(2)8-6(3)7-4;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;;;/h1-3H3;3*1-2H3;3*1H4.
What are the key properties of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole?
2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole has a molecular weight of 453.59 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);methane;2,4,5-trimethyl-1,3-oxazole is sourced from PubChem (CID 159433232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).