About 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (PubChem CID 45488824) has the molecular formula C39H39N7O5
and a molecular weight of 685.79 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.
Molecular Properties
| Compound Name | 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide |
|---|
| PubChem CID | 45488824 |
|---|
| Molecular Formula | C39H39N7O5 |
|---|
| Molecular Weight | 685.79 g/mol |
|---|
| Exact Mass | 685.30 |
|---|
| IUPAC Name | 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide |
|---|
| SMILES | O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(-c2nc3cc(NC(=O)CN4CCN(C(=O)c5ccccc5)CC4)ccc3o2)cc1 |
|---|
| InChI | InChI=1S/C39H39N7O5/c47-35(26-43-17-21-45(22-18-43)38(49)29-7-3-1-4-8-29)40-31-13-11-28(12-14-31)37-42-33-25-32(15-16-34(33)51-37)41-36(48)27-44-19-23-46(24-20-44)39(50)30-9-5-2-6-10-30/h1-16,25H,17-24,26-27H2,(H,40,47)(H,41,48) |
|---|
| InChIKey | LNQYVMGIFJBJBL-UHFFFAOYSA-N |
|---|
| XLogP | 4.29 |
|---|
| TPSA | 131.33 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 51 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 685.79 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide 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 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (CID 45488824) is 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(-c2nc3cc(NC(=O)CN4CCN(C(=O)c5ccccc5)CC4)ccc3o2)cc1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The InChIKey is LNQYVMGIFJBJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O5/c47-35(26-43-17-21-45(22-18-43)38(49)29-7-3-1-4-8-29)40-31-13-11-28(12-14-31)37-42-33-25-32(15-16-34(33)51-37)41-36(48)27-44-19-23-46(24-20-44)39(50)30-9-5-2-6-10-30/h1-16,25H,17-24,26-27H2,(H,40,47)(H,41,48).
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide has a molecular weight of 685.79 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-N-[4-[5-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 45488824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).