About [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate
[[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate (PubChem CID 7211122) has the molecular formula C20H21ClN2O2S
and a molecular weight of 388.92 g/mol. Its IUPAC name is [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate.
Molecular Properties
| Compound Name | [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate |
|---|
| PubChem CID | 7211122 |
|---|
| Molecular Formula | C20H21ClN2O2S |
|---|
| Molecular Weight | 388.92 g/mol |
|---|
| Exact Mass | 388.10 |
|---|
| IUPAC Name | [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate |
|---|
| SMILES | O=C(ON=C1C[C@H]2CCC[C@H](C1)N2Cc1cccs1)c1ccc(Cl)cc1 |
|---|
| InChI | InChI=1S/C20H21ClN2O2S/c21-15-8-6-14(7-9-15)20(24)25-22-16-11-17-3-1-4-18(12-16)23(17)13-19-5-2-10-26-19/h2,5-10,17-18H,1,3-4,11-13H2/t17-,18-/m1/s1 |
|---|
| InChIKey | PXSDMWHAUNLEMV-QZTJIDSGSA-N |
|---|
| XLogP | 5.13 |
|---|
| TPSA | 41.90 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 26 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 388.92 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate?
The IUPAC name of [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate (CID 7211122) is [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate is O=C(ON=C1C[C@H]2CCC[C@H](C1)N2Cc1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate?
The InChIKey is PXSDMWHAUNLEMV-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c21-15-8-6-14(7-9-15)20(24)25-22-16-11-17-3-1-4-18(12-16)23(17)13-19-5-2-10-26-19/h2,5-10,17-18H,1,3-4,11-13H2/t17-,18-/m1/s1.
What are the key properties of [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate?
[[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate has a molecular weight of 388.92 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 7211122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).