1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one
C78H118N10O11S3 — CID 157225287
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one
SMILESCc1cc(C(=O)CC(C)C)nn1C.Cc1cc(C(=O)CC(C)C)oc1C.Cc1cc(C(=O)CC(C)C)sc1C.Cc1nc(C(=O)CC(C)C)cn1C.Cc1nc(C(=O)CC(C)C)oc1C.Cc1nc(C(=O)CC(C)C)sc1C.Cc1noc(C(=O)CC(C)C)n1.Cc1nsc(C(=O)CC(C)C)n1
InChIInChI=1S/C11H16O2.C11H16OS.2C10H16N2O.C10H15NO2.C10H15NOS.C8H12N2O2.C8H12N2OS/c2*1-7(2)5-10(12)11-6-8(3)9(4)13-11;1-7(2)5-10(13)9-6-12(4)8(3)11-9;1-7(2)5-10(13)9-6-8(3)12(4)11-9;2*1-6(2)5-9(12)10-11-7(3)8(4)13-10;2*1-5(2)4-7(11)8-9-6(3)10-12-8/h4*6-7H,5H2,1-4H3;2*6H,5H2,1-4H3;2*5H,4H2,1-3H3
InChIKeyATLUCCPAMKKXOD-UHFFFAOYSA-N
MW1468.06 g/mol
LogP19.82
Rot. Bonds24
About 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one
1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one (PubChem CID 157225287) has the molecular formula C78H118N10O11S3 and a molecular weight of 1468.06 g/mol. Its IUPAC name is 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one.
Molecular Properties
| Compound Name | 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one |
|---|---|
| PubChem CID | 157225287 |
| Molecular Formula | C78H118N10O11S3 |
| Molecular Weight | 1468.06 g/mol |
| Exact Mass | 1466.81 |
| IUPAC Name | 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one |
| SMILES | Cc1cc(C(=O)CC(C)C)nn1C.Cc1cc(C(=O)CC(C)C)oc1C.Cc1cc(C(=O)CC(C)C)sc1C.Cc1nc(C(=O)CC(C)C)cn1C.Cc1nc(C(=O)CC(C)C)oc1C.Cc1nc(C(=O)CC(C)C)sc1C.Cc1noc(C(=O)CC(C)C)n1.Cc1nsc(C(=O)CC(C)C)n1 |
| InChI | InChI=1S/C11H16O2.C11H16OS.2C10H16N2O.C10H15NO2.C10H15NOS.C8H12N2O2.C8H12N2OS/c2*1-7(2)5-10(12)11-6-8(3)9(4)13-11;1-7(2)5-10(13)9-6-12(4)8(3)11-9;1-7(2)5-10(13)9-6-8(3)12(4)11-9;2*1-6(2)5-9(12)10-11-7(3)8(4)13-10;2*1-5(2)4-7(11)8-9-6(3)10-12-8/h4*6-7H,5H2,1-4H3;2*6H,5H2,1-4H3;2*5H,4H2,1-3H3 |
| InChIKey | ATLUCCPAMKKXOD-UHFFFAOYSA-N |
| XLogP | 19.82 |
| TPSA | 288.96 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1468.06 |
| LogP ≤ 5 | 19.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one?
The IUPAC name of 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one (CID 157225287) is 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one is Cc1cc(C(=O)CC(C)C)nn1C.Cc1cc(C(=O)CC(C)C)oc1C.Cc1cc(C(=O)CC(C)C)sc1C.Cc1nc(C(=O)CC(C)C)cn1C.Cc1nc(C(=O)CC(C)C)oc1C.Cc1nc(C(=O)CC(C)C)sc1C.Cc1noc(C(=O)CC(C)C)n1.Cc1nsc(C(=O)CC(C)C)n1.
What is the InChIKey of 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one?
The InChIKey is ATLUCCPAMKKXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C11H16OS.2C10H16N2O.C10H15NO2.C10H15NOS.C8H12N2O2.C8H12N2OS/c2*1-7(2)5-10(12)11-6-8(3)9(4)13-11;1-7(2)5-10(13)9-6-12(4)8(3)11-9;1-7(2)5-10(13)9-6-8(3)12(4)11-9;2*1-6(2)5-9(12)10-11-7(3)8(4)13-10;2*1-5(2)4-7(11)8-9-6(3)10-12-8/h4*6-7H,5H2,1-4H3;2*6H,5H2,1-4H3;2*5H,4H2,1-3H3.
What are the key properties of 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one?
1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one has a molecular weight of 1468.06 g/mol, XLogP of 19.82, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylfuran-2-yl)-3-methylbutan-1-one;1-(1,2-dimethylimidazol-4-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-methylbutan-1-one;1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutan-1-one;1-(4,5-dimethylthiophen-2-yl)-3-methylbutan-1-one;3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;3-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-1-one is sourced from PubChem (CID 157225287), 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 157225287 — 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.