About 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide (PubChem CID 70329812) has the molecular formula C29H30ClN5O3S
and a molecular weight of 564.11 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide.
Molecular Properties
| Compound Name | 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide |
|---|
| PubChem CID | 70329812 |
|---|
| Molecular Formula | C29H30ClN5O3S |
|---|
| Molecular Weight | 564.11 g/mol |
|---|
| Exact Mass | 563.18 |
|---|
| IUPAC Name | 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide |
|---|
| SMILES | Cc1cc(OCc2csc(CNC(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)n2)c2ccccc2n1 |
|---|
| InChI | InChI=1S/C29H30ClN5O3S/c1-20-16-26(22-6-2-4-8-24(22)32-20)38-18-21-19-39-28(33-21)17-31-27(36)10-11-29(37)35-14-12-34(13-15-35)25-9-5-3-7-23(25)30/h2-9,16,19H,10-15,17-18H2,1H3,(H,31,36) |
|---|
| InChIKey | CYAMTCXDXXGYME-UHFFFAOYSA-N |
|---|
| XLogP | 4.98 |
|---|
| TPSA | 87.66 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 564.11 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide 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 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide (CID 70329812) is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide is Cc1cc(OCc2csc(CNC(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)n2)c2ccccc2n1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide?
The InChIKey is CYAMTCXDXXGYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3S/c1-20-16-26(22-6-2-4-8-24(22)32-20)38-18-21-19-39-28(33-21)17-31-27(36)10-11-29(37)35-14-12-34(13-15-35)25-9-5-3-7-23(25)30/h2-9,16,19H,10-15,17-18H2,1H3,(H,31,36).
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide?
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide has a molecular weight of 564.11 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 70329812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).