4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole
C48H82N14O3S2 — CID 158939891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole
SMILESCc1nc(C(C)C)n(C)n1.Cc1nc(C(C)C)oc1C.Cc1nc(C(C)C)sc1C.Cc1nnc(C(C)C)n1C.Cc1nnc(C(C)C)o1.Cc1nnc(C(C)C)s1.Cc1noc(C(C)C)n1
InChIInChI=1S/C8H13NO.C8H13NS.2C7H13N3.2C6H10N2O.C6H10N2S/c2*1-5(2)8-9-6(3)7(4)10-8;1-5(2)7-9-8-6(3)10(7)4;1-5(2)7-8-6(3)9-10(7)4;1-4(2)6-8-7-5(3)9-6;1-4(2)6-7-5(3)8-9-6;1-4(2)6-8-7-5(3)9-6/h4*5H,1-4H3;3*4H,1-3H3
InChIKeyJKCRGBQHOMYNSD-UHFFFAOYSA-N
MW967.41 g/mol
LogP12.76
Rot. Bonds7
About 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole
4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 158939891) has the molecular formula C48H82N14O3S2 and a molecular weight of 967.41 g/mol. Its IUPAC name is 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole.
Molecular Properties
| Compound Name | 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole |
|---|---|
| PubChem CID | 158939891 |
| Molecular Formula | C48H82N14O3S2 |
| Molecular Weight | 967.41 g/mol |
| Exact Mass | 966.61 |
| IUPAC Name | 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole |
| SMILES | Cc1nc(C(C)C)n(C)n1.Cc1nc(C(C)C)oc1C.Cc1nc(C(C)C)sc1C.Cc1nnc(C(C)C)n1C.Cc1nnc(C(C)C)o1.Cc1nnc(C(C)C)s1.Cc1noc(C(C)C)n1 |
| InChI | InChI=1S/C8H13NO.C8H13NS.2C7H13N3.2C6H10N2O.C6H10N2S/c2*1-5(2)8-9-6(3)7(4)10-8;1-5(2)7-9-8-6(3)10(7)4;1-5(2)7-8-6(3)9-10(7)4;1-4(2)6-8-7-5(3)9-6;1-4(2)6-7-5(3)8-9-6;1-4(2)6-8-7-5(3)9-6/h4*5H,1-4H3;3*4H,1-3H3 |
| InChIKey | JKCRGBQHOMYNSD-UHFFFAOYSA-N |
| XLogP | 12.76 |
| TPSA | 203.96 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 967.41 |
| LogP ≤ 5 | 12.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole (CID 158939891) is 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole is Cc1nc(C(C)C)n(C)n1.Cc1nc(C(C)C)oc1C.Cc1nc(C(C)C)sc1C.Cc1nnc(C(C)C)n1C.Cc1nnc(C(C)C)o1.Cc1nnc(C(C)C)s1.Cc1noc(C(C)C)n1.
What is the InChIKey of 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is JKCRGBQHOMYNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C8H13NS.2C7H13N3.2C6H10N2O.C6H10N2S/c2*1-5(2)8-9-6(3)7(4)10-8;1-5(2)7-9-8-6(3)10(7)4;1-5(2)7-8-6(3)9-10(7)4;1-4(2)6-8-7-5(3)9-6;1-4(2)6-7-5(3)8-9-6;1-4(2)6-8-7-5(3)9-6/h4*5H,1-4H3;3*4H,1-3H3.
What are the key properties of 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole?
4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 967.41 g/mol, XLogP of 12.76, 7 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-propan-2-yl-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;1,3-dimethyl-5-propan-2-yl-1,2,4-triazole;3,4-dimethyl-5-propan-2-yl-1,2,4-triazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 158939891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158939891 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.