About [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
[1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 87351205) has the molecular formula C28H34N3O4S+
and a molecular weight of 508.66 g/mol. Its IUPAC name is [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.
Molecular Properties
| Compound Name | [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate |
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| PubChem CID | 87351205 |
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| Molecular Formula | C28H34N3O4S+ |
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| Molecular Weight | 508.66 g/mol |
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| Exact Mass | 508.23 |
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| IUPAC Name | [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate |
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| SMILES | O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3cccs3)CCCCCC1)C2)Nc1noc2ccccc12 |
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| InChI | InChI=1S/C28H33N3O4S/c32-25(29-26-21-8-3-4-9-22(21)35-30-26)19-31-15-11-20(12-16-31)23(18-31)34-27(33)28(24-10-7-17-36-24)13-5-1-2-6-14-28/h3-4,7-10,17,20,23H,1-2,5-6,11-16,18-19H2/p+1 |
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| InChIKey | WTICJOFLWLLTMR-UHFFFAOYSA-O |
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| XLogP | 5.27 |
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| TPSA | 81.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.66 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The IUPAC name of [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 87351205) is [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.
What is the SMILES notation for [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The canonical SMILES for [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3cccs3)CCCCCC1)C2)Nc1noc2ccccc12.
What is the InChIKey of [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The InChIKey is WTICJOFLWLLTMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33N3O4S/c32-25(29-26-21-8-3-4-9-22(21)35-30-26)19-31-15-11-20(12-16-31)23(18-31)34-27(33)28(24-10-7-17-36-24)13-5-1-2-6-14-28/h3-4,7-10,17,20,23H,1-2,5-6,11-16,18-19H2/p+1.
What are the key properties of [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
[1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 87351205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).