About N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline
N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline (PubChem CID 150369888) has the molecular formula C38H47ClN4OS
and a molecular weight of 643.34 g/mol. Its IUPAC name is N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline.
Molecular Properties
| Compound Name | N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline |
|---|
| PubChem CID | 150369888 |
|---|
| Molecular Formula | C38H47ClN4OS |
|---|
| Molecular Weight | 643.34 g/mol |
|---|
| Exact Mass | 642.32 |
|---|
| IUPAC Name | N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline |
|---|
| SMILES | CN(c1ccccc1)C(CC1CCC(C(C)(C)Nc2ccc(Cl)cc2)CC1)c1nc(Cc2ccccc2)c(N2CCSCC2)o1 |
|---|
| InChI | InChI=1S/C38H47ClN4OS/c1-38(2,41-32-20-18-31(39)19-21-32)30-16-14-29(15-17-30)27-35(42(3)33-12-8-5-9-13-33)36-40-34(26-28-10-6-4-7-11-28)37(44-36)43-22-24-45-25-23-43/h4-13,18-21,29-30,35,41H,14-17,22-27H2,1-3H3 |
|---|
| InChIKey | GXMWVDXXXDJMBR-UHFFFAOYSA-N |
|---|
| XLogP | 9.74 |
|---|
| TPSA | 44.54 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 643.34 |
| LogP ≤ 5 | 9.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline 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 N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline?
The IUPAC name of N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline (CID 150369888) is N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline.
What is the SMILES notation for N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline?
The canonical SMILES for N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline is CN(c1ccccc1)C(CC1CCC(C(C)(C)Nc2ccc(Cl)cc2)CC1)c1nc(Cc2ccccc2)c(N2CCSCC2)o1.
What is the InChIKey of N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline?
The InChIKey is GXMWVDXXXDJMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN4OS/c1-38(2,41-32-20-18-31(39)19-21-32)30-16-14-29(15-17-30)27-35(42(3)33-12-8-5-9-13-33)36-40-34(26-28-10-6-4-7-11-28)37(44-36)43-22-24-45-25-23-43/h4-13,18-21,29-30,35,41H,14-17,22-27H2,1-3H3.
What are the key properties of N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline?
N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline has a molecular weight of 643.34 g/mol, XLogP of 9.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(4-benzyl-5-thiomorpholin-4-yl-1,3-oxazol-2-yl)-2-(N-methylanilino)ethyl]cyclohexyl]propan-2-yl]-4-chloroaniline is sourced from PubChem (CID 150369888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).