About 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile
3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile (PubChem CID 163216009) has the molecular formula C38H41ClN4OS
and a molecular weight of 637.29 g/mol. Its IUPAC name is 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile |
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| PubChem CID | 163216009 |
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| Molecular Formula | C38H41ClN4OS |
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| Molecular Weight | 637.29 g/mol |
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| Exact Mass | 636.27 |
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| IUPAC Name | 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile |
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| SMILES | CCCCc1sc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C38H41ClN4OS/c1-3-4-8-36-37(28-10-14-32(15-11-28)44-33-16-12-31(39)13-17-33)41-38(45-36)29-19-22-43(23-20-29)21-6-5-7-30-26-42(2)35-18-9-27(25-40)24-34(30)35/h9-18,24,26,29H,3-8,19-23H2,1-2H3 |
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| InChIKey | SYSZRZAQHLUSDF-UHFFFAOYSA-N |
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| XLogP | 10.16 |
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| TPSA | 54.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.29 |
| LogP ≤ 5 | 10.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile (CID 163216009) is 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile is CCCCc1sc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile?
The InChIKey is SYSZRZAQHLUSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN4OS/c1-3-4-8-36-37(28-10-14-32(15-11-28)44-33-16-12-31(39)13-17-33)41-38(45-36)29-19-22-43(23-20-29)21-6-5-7-30-26-42(2)35-18-9-27(25-40)24-34(30)35/h9-18,24,26,29H,3-8,19-23H2,1-2H3.
What are the key properties of 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile?
3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile has a molecular weight of 637.29 g/mol, XLogP of 10.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-methylindole-5-carbonitrile is sourced from PubChem (CID 163216009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).