About 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792514) has the molecular formula C28H25ClFN5O4S
and a molecular weight of 582.06 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
Molecular Properties
| Compound Name | 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide |
|---|
| PubChem CID | 166792514 |
|---|
| Molecular Formula | C28H25ClFN5O4S |
|---|
| Molecular Weight | 582.06 g/mol |
|---|
| Exact Mass | 581.13 |
|---|
| IUPAC Name | 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide |
|---|
| SMILES | CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)s1 |
|---|
| InChI | InChI=1S/C28H25ClFN5O4S/c1-16(27(32)38)35(20-10-8-19(30)9-11-20)28-34-26(31)25(40-28)24(37)17-6-12-21(13-7-17)39-15-23(36)33-14-18-4-2-3-5-22(18)29/h2-13,16H,14-15,31H2,1H3,(H2,32,38)(H,33,36) |
|---|
| InChIKey | HRWAAFSGQMITED-UHFFFAOYSA-N |
|---|
| XLogP | 4.46 |
|---|
| TPSA | 140.64 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 582.06 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide 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-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792514) is 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)s1.
What is the InChIKey of 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is HRWAAFSGQMITED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O4S/c1-16(27(32)38)35(20-10-8-19(30)9-11-20)28-34-26(31)25(40-28)24(37)17-6-12-21(13-7-17)39-15-23(36)33-14-18-4-2-3-5-22(18)29/h2-13,16H,14-15,31H2,1H3,(H2,32,38)(H,33,36).
What are the key properties of 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 582.06 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).