About 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile
3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile (PubChem CID 163216022) has the molecular formula C35H35ClN4OS
and a molecular weight of 595.21 g/mol. Its IUPAC name is 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile |
|---|
| PubChem CID | 163216022 |
|---|
| Molecular Formula | C35H35ClN4OS |
|---|
| Molecular Weight | 595.21 g/mol |
|---|
| Exact Mass | 594.22 |
|---|
| IUPAC Name | 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile |
|---|
| SMILES | CCCCc1sc(C2CCN(Cc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1 |
|---|
| InChI | InChI=1S/C35H35ClN4OS/c1-3-4-5-33-34(25-7-11-29(12-8-25)41-30-13-9-28(36)10-14-30)38-35(42-33)26-16-18-40(19-17-26)23-27-22-39(2)32-15-6-24(21-37)20-31(27)32/h6-15,20,22,26H,3-5,16-19,23H2,1-2H3 |
|---|
| InChIKey | IRBINRUCHSCKJF-UHFFFAOYSA-N |
|---|
| XLogP | 9.34 |
|---|
| TPSA | 54.08 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 595.21 |
| LogP ≤ 5 | 9.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile 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 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile (CID 163216022) is 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile is CCCCc1sc(C2CCN(Cc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile?
The InChIKey is IRBINRUCHSCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4OS/c1-3-4-5-33-34(25-7-11-29(12-8-25)41-30-13-9-28(36)10-14-30)38-35(42-33)26-16-18-40(19-17-26)23-27-22-39(2)32-15-6-24(21-37)20-31(27)32/h6-15,20,22,26H,3-5,16-19,23H2,1-2H3.
What are the key properties of 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile?
3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile has a molecular weight of 595.21 g/mol, XLogP of 9.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]methyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 163216022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).