About tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate
tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate (PubChem CID 58048367) has the molecular formula C24H39N3O4S
and a molecular weight of 465.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate |
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| PubChem CID | 58048367 |
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| Molecular Formula | C24H39N3O4S |
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| Molecular Weight | 465.66 g/mol |
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| Exact Mass | 465.27 |
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| IUPAC Name | tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(CCCOC2(C)SC(CC3CC4CCC3C4)=NC2=O)CC1 |
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| InChI | InChI=1S/C24H39N3O4S/c1-23(2,3)31-22(29)27-11-9-26(10-12-27)8-5-13-30-24(4)21(28)25-20(32-24)16-19-15-17-6-7-18(19)14-17/h17-19H,5-16H2,1-4H3 |
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| InChIKey | VFKQFIYNDPMLCK-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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| TPSA | 71.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 465.66 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate (CID 58048367) is tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOC2(C)SC(CC3CC4CCC3C4)=NC2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate?
The InChIKey is VFKQFIYNDPMLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-23(2,3)31-22(29)27-11-9-26(10-12-27)8-5-13-30-24(4)21(28)25-20(32-24)16-19-15-17-6-7-18(19)14-17/h17-19H,5-16H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate has a molecular weight of 465.66 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]oxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 58048367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).