About 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile
5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile (PubChem CID 20800861) has the molecular formula C25H28ClN5OS
and a molecular weight of 482.05 g/mol. Its IUPAC name is 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile.
Molecular Properties
| Compound Name | 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile |
|---|
| PubChem CID | 20800861 |
|---|
| Molecular Formula | C25H28ClN5OS |
|---|
| Molecular Weight | 482.05 g/mol |
|---|
| Exact Mass | 481.17 |
|---|
| IUPAC Name | 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile |
|---|
| SMILES | [C-]#[N+]c1ccc(C(C#N)(CCCN2CCN(Cc3nc4cc(Cl)ccc4o3)CC2)C(C)C)s1 |
|---|
| InChI | InChI=1S/C25H28ClN5OS/c1-18(2)25(17-27,22-7-8-24(28-3)33-22)9-4-10-30-11-13-31(14-12-30)16-23-29-20-15-19(26)5-6-21(20)32-23/h5-8,15,18H,4,9-14,16H2,1-2H3 |
|---|
| InChIKey | FHPMNCVJXSOMOJ-UHFFFAOYSA-N |
|---|
| XLogP | 6.11 |
|---|
| TPSA | 60.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 482.05 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile 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 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile (CID 20800861) is 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile is [C-]#[N+]c1ccc(C(C#N)(CCCN2CCN(Cc3nc4cc(Cl)ccc4o3)CC2)C(C)C)s1.
What is the InChIKey of 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile?
The InChIKey is FHPMNCVJXSOMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5OS/c1-18(2)25(17-27,22-7-8-24(28-3)33-22)9-4-10-30-11-13-31(14-12-30)16-23-29-20-15-19(26)5-6-21(20)32-23/h5-8,15,18H,4,9-14,16H2,1-2H3.
What are the key properties of 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile?
5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile has a molecular weight of 482.05 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 20800861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).