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

C21H31N9O4S — CID 169432104

IUPAC2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole
SMILESCc1cnc(C)o1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1
InChIInChI=1S/C5H7NO.3C4H6N2O.C4H6N2S/c1-4-3-6-5(2)7-4;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3/h3H,1-2H3;4*1-2H3
InChIKeyZTNQBAOMDBCJOQ-UHFFFAOYSA-N
MW505.61 g/mol
LogP4.51
Rot. Bonds

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

2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole (PubChem CID 169432104) has the molecular formula C21H31N9O4S and a molecular weight of 505.61 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole
PubChem CID169432104
Molecular FormulaC21H31N9O4S
Molecular Weight505.61 g/mol
Exact Mass505.22
IUPAC Name2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole
SMILESCc1cnc(C)o1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1
InChIInChI=1S/C5H7NO.3C4H6N2O.C4H6N2S/c1-4-3-6-5(2)7-4;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3/h3H,1-2H3;4*1-2H3
InChIKeyZTNQBAOMDBCJOQ-UHFFFAOYSA-N
XLogP4.51
TPSA168.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole with MolForge

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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);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole?
The IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole (CID 169432104) is 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole?
The canonical SMILES for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole is Cc1cnc(C)o1.Cc1nnc(C)o1.Cc1nnc(C)s1.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);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole?
The InChIKey is ZTNQBAOMDBCJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO.3C4H6N2O.C4H6N2S/c1-4-3-6-5(2)7-4;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3/h3H,1-2H3;4*1-2H3.
What are the key properties of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole?
2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole has a molecular weight of 505.61 g/mol, XLogP of 4.51, 0 rotatable bonds, 0 hydrogen bond donors, and 14 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);2,5-dimethyl-1,3-oxazole;2,5-dimethyl-1,3,4-thiadiazole is sourced from PubChem (CID 169432104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).