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

C43H80N12O5S3 — CID 158583138

IUPAC2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane
SMILESC.C.C.C.C.C.C.Cc1cnc(C)o1.Cc1cnc(C)o1.Cc1cnc(C)s1.Cc1cnc(C)s1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1
InChIInChI=1S/2C5H7NO.2C5H7NS.3C4H6N2O.C4H6N2S.7CH4/c4*1-4-3-6-5(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;;;;;;;/h4*3H,1-2H3;4*1-2H3;7*1H4
InChIKeyHTMNLABQVUJLDL-UHFFFAOYSA-N
MW941.39 g/mol
LogP13.77
Rot. Bonds

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

2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane (PubChem CID 158583138) has the molecular formula C43H80N12O5S3 and a molecular weight of 941.39 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane.

Molecular Properties

Compound Name2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane
PubChem CID158583138
Molecular FormulaC43H80N12O5S3
Molecular Weight941.39 g/mol
Exact Mass940.55
IUPAC Name2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane
SMILESC.C.C.C.C.C.C.Cc1cnc(C)o1.Cc1cnc(C)o1.Cc1cnc(C)s1.Cc1cnc(C)s1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1
InChIInChI=1S/2C5H7NO.2C5H7NS.3C4H6N2O.C4H6N2S.7CH4/c4*1-4-3-6-5(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;;;;;;;/h4*3H,1-2H3;4*1-2H3;7*1H4
InChIKeyHTMNLABQVUJLDL-UHFFFAOYSA-N
XLogP13.77
TPSA220.38 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.39
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane 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);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane?
The IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane (CID 158583138) is 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane.
What is the SMILES notation for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane?
The canonical SMILES for 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane is C.C.C.C.C.C.C.Cc1cnc(C)o1.Cc1cnc(C)o1.Cc1cnc(C)s1.Cc1cnc(C)s1.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);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane?
The InChIKey is HTMNLABQVUJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7NO.2C5H7NS.3C4H6N2O.C4H6N2S.7CH4/c4*1-4-3-6-5(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;;;;;;;/h4*3H,1-2H3;4*1-2H3;7*1H4.
What are the key properties of 2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane?
2,5-dimethyl-1,3,4-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane has a molecular weight of 941.39 g/mol, XLogP of 13.77, 0 rotatable bonds, 0 hydrogen bond donors, and 20 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);bis(2,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(2,5-dimethyl-1,3-thiazole);methane is sourced from PubChem (CID 158583138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).