3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole
C70H109N17O4S3 — CID 158938502
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ccncc1.CC(C)c1ccon1.CC(C)c1cn(C)cn1.CC(C)c1cncnc1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnoc1.CC(C)c1cnsc1.CC(C)c1nncs1.CC(C)c1nnnn1C.Cc1noc(C)c1C(C)C
InChIInChI=1S/C8H13NO.C8H11N.C7H12N2.C7H10N2.3C6H9NO.2C6H9NS.C5H10N4.C5H8N2S/c1-5(2)8-6(3)9-10-7(8)4;1-7(2)8-3-5-9-6-4-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-3-8-5-9-4-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-4(2)5-6-7-8-9(5)3;1-4(2)5-7-6-3-8-5/h5H,1-4H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;5*3-5H,1-2H3;4H,1-3H3;3-4H,1-2H3
InChIKeyJJYIICDERRWFDZ-UHFFFAOYSA-N
MW1348.96 g/mol
LogP19.69
Rot. Bonds11
About 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole (PubChem CID 158938502) has the molecular formula C70H109N17O4S3 and a molecular weight of 1348.96 g/mol. Its IUPAC name is 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole.
Molecular Properties
| Compound Name | 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole |
|---|---|
| PubChem CID | 158938502 |
| Molecular Formula | C70H109N17O4S3 |
| Molecular Weight | 1348.96 g/mol |
| Exact Mass | 1347.80 |
| IUPAC Name | 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole |
| SMILES | CC(C)c1ccncc1.CC(C)c1ccon1.CC(C)c1cn(C)cn1.CC(C)c1cncnc1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnoc1.CC(C)c1cnsc1.CC(C)c1nncs1.CC(C)c1nnnn1C.Cc1noc(C)c1C(C)C |
| InChI | InChI=1S/C8H13NO.C8H11N.C7H12N2.C7H10N2.3C6H9NO.2C6H9NS.C5H10N4.C5H8N2S/c1-5(2)8-6(3)9-10-7(8)4;1-7(2)8-3-5-9-6-4-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-3-8-5-9-4-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-4(2)5-6-7-8-9(5)3;1-4(2)5-7-6-3-8-5/h5H,1-4H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;5*3-5H,1-2H3;4H,1-3H3;3-4H,1-2H3 |
| InChIKey | JJYIICDERRWFDZ-UHFFFAOYSA-N |
| XLogP | 19.69 |
| TPSA | 255.77 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 94 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1348.96 |
| LogP ≤ 5 | 19.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole?
The IUPAC name of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole (CID 158938502) is 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole is CC(C)c1ccncc1.CC(C)c1ccon1.CC(C)c1cn(C)cn1.CC(C)c1cncnc1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnoc1.CC(C)c1cnsc1.CC(C)c1nncs1.CC(C)c1nnnn1C.Cc1noc(C)c1C(C)C.
What is the InChIKey of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole?
The InChIKey is JJYIICDERRWFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C8H11N.C7H12N2.C7H10N2.3C6H9NO.2C6H9NS.C5H10N4.C5H8N2S/c1-5(2)8-6(3)9-10-7(8)4;1-7(2)8-3-5-9-6-4-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-3-8-5-9-4-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-4(2)5-6-7-8-9(5)3;1-4(2)5-7-6-3-8-5/h5H,1-4H3;3-7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;5*3-5H,1-2H3;4H,1-3H3;3-4H,1-2H3.
What are the key properties of 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole?
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole has a molecular weight of 1348.96 g/mol, XLogP of 19.69, 11 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-yltetrazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,4-thiadiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 158938502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158938502 — identifiers, structure, computed properties (public domain)
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