About 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide
2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 90095621) has the molecular formula C29H25FN4O3S
and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide.
Molecular Properties
| Compound Name | 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide |
|---|
| PubChem CID | 90095621 |
|---|
| Molecular Formula | C29H25FN4O3S |
|---|
| Molecular Weight | 528.61 g/mol |
|---|
| Exact Mass | 528.16 |
|---|
| IUPAC Name | 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide |
|---|
| SMILES | COc1ccc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc1OCC(N)=O |
|---|
| InChI | InChI=1S/C29H25FN4O3S/c1-17-9-20(4-6-23(17)30)29-22(19-5-7-24-27(11-19)38-16-34-24)12-21(14-33-29)32-13-18-3-8-25(36-2)26(10-18)37-15-28(31)35/h3-12,14,16,32H,13,15H2,1-2H3,(H2,31,35) |
|---|
| InChIKey | MBAIQZXWELKYOH-UHFFFAOYSA-N |
|---|
| XLogP | 5.96 |
|---|
| TPSA | 99.36 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 528.61 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]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-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide (CID 90095621) is 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide is COc1ccc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)cc1OCC(N)=O.
What is the InChIKey of 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is MBAIQZXWELKYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3S/c1-17-9-20(4-6-23(17)30)29-22(19-5-7-24-27(11-19)38-16-34-24)12-21(14-33-29)32-13-18-3-8-25(36-2)26(10-18)37-15-28(31)35/h3-12,14,16,32H,13,15H2,1-2H3,(H2,31,35).
What are the key properties of 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide?
2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 528.61 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 90095621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).