About 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen
1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen (PubChem CID 143733028) has the molecular formula C25H39N3O3S
and a molecular weight of 461.67 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen.
Molecular Properties
| Compound Name | 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen |
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| PubChem CID | 143733028 |
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| Molecular Formula | C25H39N3O3S |
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| Molecular Weight | 461.67 g/mol |
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| Exact Mass | 461.27 |
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| IUPAC Name | 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen |
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| SMILES | C.C1CN2CCC1CC2.CC/C=C/C(C)=O.Cc1nc(NC(=O)O)c(-c2ccccc2)s1.[H][H] |
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| InChI | InChI=1S/C11H10N2O2S.C7H13N.C6H10O.CH4.H2/c1-7-12-10(13-11(14)15)9(16-7)8-5-3-2-4-6-8;1-4-8-5-2-7(1)3-6-8;1-3-4-5-6(2)7;;/h2-6,13H,1H3,(H,14,15);7H,1-6H2;4-5H,3H2,1-2H3;1H4;1H/b;;5-4+;; |
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| InChIKey | UXZBEHJDWXFKPC-JKZXWRGISA-N |
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| XLogP | 6.73 |
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| TPSA | 82.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.67 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen?
The IUPAC name of 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen (CID 143733028) is 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen is C.C1CN2CCC1CC2.CC/C=C/C(C)=O.Cc1nc(NC(=O)O)c(-c2ccccc2)s1.[H][H].
What is the InChIKey of 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen?
The InChIKey is UXZBEHJDWXFKPC-JKZXWRGISA-N. The full InChI is InChI=1S/C11H10N2O2S.C7H13N.C6H10O.CH4.H2/c1-7-12-10(13-11(14)15)9(16-7)8-5-3-2-4-6-8;1-4-8-5-2-7(1)3-6-8;1-3-4-5-6(2)7;;/h2-6,13H,1H3,(H,14,15);7H,1-6H2;4-5H,3H2,1-2H3;1H4;1H/b;;5-4+;;.
What are the key properties of 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen?
1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen has a molecular weight of 461.67 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;(E)-hex-3-en-2-one;methane;(2-methyl-5-phenyl-1,3-thiazol-4-yl)carbamic acid;molecular hydrogen is sourced from PubChem (CID 143733028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).