About [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (PubChem CID 20796393) has the molecular formula C25H30ClFN2O2S2
and a molecular weight of 509.11 g/mol. Its IUPAC name is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol |
|---|
| PubChem CID | 20796393 |
|---|
| Molecular Formula | C25H30ClFN2O2S2 |
|---|
| Molecular Weight | 509.11 g/mol |
|---|
| Exact Mass | 508.14 |
|---|
| IUPAC Name | [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol |
|---|
| SMILES | COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4cccs4)CC3)c2c1 |
|---|
| InChI | InChI=1S/C25H30ClFN2O2S2/c1-31-18-4-5-22-19(15-18)24(20(26)16-28-22)21(27)6-7-25(17-30)8-10-29(11-9-25)12-14-33-23-3-2-13-32-23/h2-5,13,15-16,21,30H,6-12,14,17H2,1H3/t21-/m1/s1 |
|---|
| InChIKey | NFZSWJDWKCVEIL-OAQYLSRUSA-N |
|---|
| XLogP | 6.62 |
|---|
| TPSA | 45.59 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 509.11 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol 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-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (CID 20796393) is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4cccs4)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
The InChIKey is NFZSWJDWKCVEIL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30ClFN2O2S2/c1-31-18-4-5-22-19(15-18)24(20(26)16-28-22)21(27)6-7-25(17-30)8-10-29(11-9-25)12-14-33-23-3-2-13-32-23/h2-5,13,15-16,21,30H,6-12,14,17H2,1H3/t21-/m1/s1.
What are the key properties of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol has a molecular weight of 509.11 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 20796393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).