About [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate
[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate (PubChem CID 154668416) has the molecular formula C24H32F3N4O3S+
and a molecular weight of 513.61 g/mol. Its IUPAC name is [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate.
Molecular Properties
| Compound Name | [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate |
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| PubChem CID | 154668416 |
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| Molecular Formula | C24H32F3N4O3S+ |
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| Molecular Weight | 513.61 g/mol |
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| Exact Mass | 513.21 |
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| IUPAC Name | [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate |
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| SMILES | CC.CC(=O)OC(F)(F)F.[NH3+]CC(Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1)=C1CC1 |
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| InChI | InChI=1S/C19H22N4OS.C3H3F3O2.C2H6/c20-9-15(12-4-5-12)22-18-23-16(11-25-18)14-2-1-3-17(21-14)19-6-7-24-10-13(19)8-19;1-2(7)8-3(4,5)6;1-2/h1-3,11,13H,4-10,20H2,(H,22,23);1H3;1-2H3/p+1 |
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| InChIKey | YNZMMYCDHWKCCU-UHFFFAOYSA-O |
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| XLogP | 4.68 |
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| TPSA | 100.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.61 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate?
The IUPAC name of [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate (CID 154668416) is [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate.
What is the SMILES notation for [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate?
The canonical SMILES for [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate is CC.CC(=O)OC(F)(F)F.[NH3+]CC(Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1)=C1CC1.
What is the InChIKey of [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate?
The InChIKey is YNZMMYCDHWKCCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4OS.C3H3F3O2.C2H6/c20-9-15(12-4-5-12)22-18-23-16(11-25-18)14-2-1-3-17(21-14)19-6-7-24-10-13(19)8-19;1-2(7)8-3(4,5)6;1-2/h1-3,11,13H,4-10,20H2,(H,22,23);1H3;1-2H3/p+1.
What are the key properties of [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate?
[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate has a molecular weight of 513.61 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate is sourced from PubChem (CID 154668416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).