Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole)
C46H67N11O3S3 — CID 157325696
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole)
SMILESCC1=CN=C(C)C1.CC1=CN=C(C)C1.CC1=NN=C(C)C1.Cc1cc(C)on1.Cc1cc(C)sn1.Cc1cc(C)sn1.Cc1coc(C)n1.Cc1coc(C)n1.Cc1nnc(C)s1
InChIInChI=1S/2C6H9N.C5H8N2.3C5H7NO.2C5H7NS.C4H6N2S/c2*1-5-3-6(2)7-4-5;1-4-3-5(2)7-6-4;2*1-4-3-7-5(2)6-4;3*1-4-3-5(2)7-6-4;1-3-5-6-4(2)7-3/h2*4H,3H2,1-2H3;3H2,1-2H3;5*3H,1-2H3;1-2H3
InChIKeyBERPXRYURHFLRK-UHFFFAOYSA-N
MW918.32 g/mol
LogP13.29
Rot. Bonds
About Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole)
Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole) (PubChem CID 157325696) has the molecular formula C46H67N11O3S3 and a molecular weight of 918.32 g/mol. Its IUPAC name is bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole).
Molecular Properties
| Compound Name | Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole) |
|---|---|
| PubChem CID | 157325696 |
| Molecular Formula | C46H67N11O3S3 |
| Molecular Weight | 918.32 g/mol |
| Exact Mass | 917.46 |
| IUPAC Name | bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole) |
| SMILES | CC1=CN=C(C)C1.CC1=CN=C(C)C1.CC1=NN=C(C)C1.Cc1cc(C)on1.Cc1cc(C)sn1.Cc1cc(C)sn1.Cc1coc(C)n1.Cc1coc(C)n1.Cc1nnc(C)s1 |
| InChI | InChI=1S/2C6H9N.C5H8N2.3C5H7NO.2C5H7NS.C4H6N2S/c2*1-5-3-6(2)7-4-5;1-4-3-5(2)7-6-4;2*1-4-3-7-5(2)6-4;3*1-4-3-5(2)7-6-4;1-3-5-6-4(2)7-3/h2*4H,3H2,1-2H3;3H2,1-2H3;5*3H,1-2H3;1-2H3 |
| InChIKey | BERPXRYURHFLRK-UHFFFAOYSA-N |
| XLogP | 13.29 |
| TPSA | 179.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | |
| Heavy Atoms | 63 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 918.32 |
| LogP ≤ 5 | 13.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole)?
The IUPAC name of Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole) (CID 157325696) is bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole).
What is the SMILES notation for Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole)?
The canonical SMILES for Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole) is CC1=CN=C(C)C1.CC1=CN=C(C)C1.CC1=NN=C(C)C1.Cc1cc(C)on1.Cc1cc(C)sn1.Cc1cc(C)sn1.Cc1coc(C)n1.Cc1coc(C)n1.Cc1nnc(C)s1.
What is the InChIKey of Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole)?
The InChIKey is BERPXRYURHFLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9N.C5H8N2.3C5H7NO.2C5H7NS.C4H6N2S/c2*1-5-3-6(2)7-4-5;1-4-3-5(2)7-6-4;2*1-4-3-7-5(2)6-4;3*1-4-3-5(2)7-6-4;1-3-5-6-4(2)7-3/h2*4H,3H2,1-2H3;3H2,1-2H3;5*3H,1-2H3;1-2H3.
What are the key properties of Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole)?
Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole) has a molecular weight of 918.32 g/mol, XLogP of 13.29, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(2,4-dimethyl-1,3-oxazole);3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2-thiazole) is sourced from PubChem (CID 157325696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157325696 — identifiers, structure, computed properties (public domain)
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