About 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile
3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile (PubChem CID 163216011) has the molecular formula C40H45ClN4OS
and a molecular weight of 665.35 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-propan-2-ylindole-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-propan-2-ylindole-5-carbonitrile |
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| PubChem CID | 163216011 |
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| Molecular Formula | C40H45ClN4OS |
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| Molecular Weight | 665.35 g/mol |
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| Exact Mass | 664.30 |
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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-propan-2-ylindole-5-carbonitrile |
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| SMILES | CCCCc1sc(C2CCN(CCCCc3cn(C(C)C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C40H45ClN4OS/c1-4-5-9-38-39(30-11-15-34(16-12-30)46-35-17-13-33(41)14-18-35)43-40(47-38)31-20-23-44(24-21-31)22-7-6-8-32-27-45(28(2)3)37-19-10-29(26-42)25-36(32)37/h10-19,25,27-28,31H,4-9,20-24H2,1-3H3 |
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| InChIKey | YZVCFFBGGZKTLI-UHFFFAOYSA-N |
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| XLogP | 11.21 |
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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 | 13 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 665.35 |
| LogP ≤ 5 | 11.21 |
| 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-propan-2-ylindole-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-propan-2-ylindole-5-carbonitrile (CID 163216011) is 3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-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-propan-2-ylindole-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-propan-2-ylindole-5-carbonitrile is CCCCc1sc(C2CCN(CCCCc3cn(C(C)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-propan-2-ylindole-5-carbonitrile?
The InChIKey is YZVCFFBGGZKTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN4OS/c1-4-5-9-38-39(30-11-15-34(16-12-30)46-35-17-13-33(41)14-18-35)43-40(47-38)31-20-23-44(24-21-31)22-7-6-8-32-27-45(28(2)3)37-19-10-29(26-42)25-36(32)37/h10-19,25,27-28,31H,4-9,20-24H2,1-3H3.
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-propan-2-ylindole-5-carbonitrile?
3-[4-[4-[5-butyl-4-[4-(4-chlorophenoxy)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile has a molecular weight of 665.35 g/mol, XLogP of 11.21, 13 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-propan-2-ylindole-5-carbonitrile is sourced from PubChem (CID 163216011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).