About 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine (PubChem CID 87619643) has the molecular formula C26H26ClFN2OS
and a molecular weight of 469.03 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine |
|---|
| PubChem CID | 87619643 |
|---|
| Molecular Formula | C26H26ClFN2OS |
|---|
| Molecular Weight | 469.03 g/mol |
|---|
| Exact Mass | 468.14 |
|---|
| IUPAC Name | 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine |
|---|
| SMILES | C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C26H26ClFN2OS/c1-5-12-30(23(14-18-6-7-18)19-8-10-20(28)11-9-19)26-29-25(17(3)32-26)21-13-16(2)24(31-4)15-22(21)27/h1,8-11,13,15,18,23H,6-7,12,14H2,2-4H3/t23-/m0/s1 |
|---|
| InChIKey | MGWVQJODBUDBLY-QHCPKHFHSA-N |
|---|
| XLogP | 7.21 |
|---|
| TPSA | 25.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 469.03 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine 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-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine (CID 87619643) is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine is C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(F)cc1.
What is the InChIKey of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?
The InChIKey is MGWVQJODBUDBLY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26ClFN2OS/c1-5-12-30(23(14-18-6-7-18)19-8-10-20(28)11-9-19)26-29-25(17(3)32-26)21-13-16(2)24(31-4)15-22(21)27/h1,8-11,13,15,18,23H,6-7,12,14H2,2-4H3/t23-/m0/s1.
What are the key properties of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine has a molecular weight of 469.03 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine is sourced from PubChem (CID 87619643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).