About N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide
N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 127043749) has the molecular formula C39H34N4OS
and a molecular weight of 606.80 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide |
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| PubChem CID | 127043749 |
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| Molecular Formula | C39H34N4OS |
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| Molecular Weight | 606.80 g/mol |
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| Exact Mass | 606.25 |
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| IUPAC Name | N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide |
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| SMILES | O=C(NCc1ccc(N2CCC(Cc3ccccc3)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 |
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| InChI | InChI=1S/C39H34N4OS/c44-39(40-26-29-13-16-31(17-14-29)42-22-19-28(20-23-42)24-27-8-2-1-3-9-27)38-37(41-36-12-6-7-21-43(36)38)30-15-18-35-33(25-30)32-10-4-5-11-34(32)45-35/h1-18,21,25,28H,19-20,22-24,26H2,(H,40,44) |
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| InChIKey | VTZANVGVSPTEBR-UHFFFAOYSA-N |
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| XLogP | 8.76 |
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| TPSA | 49.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 606.80 |
| LogP ≤ 5 | 8.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide (CID 127043749) is N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide is O=C(NCc1ccc(N2CCC(Cc3ccccc3)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12.
What is the InChIKey of N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is VTZANVGVSPTEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4OS/c44-39(40-26-29-13-16-31(17-14-29)42-22-19-28(20-23-42)24-27-8-2-1-3-9-27)38-37(41-36-12-6-7-21-43(36)38)30-15-18-35-33(25-30)32-10-4-5-11-34(32)45-35/h1-18,21,25,28H,19-20,22-24,26H2,(H,40,44).
What are the key properties of N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 606.80 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperidin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 127043749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).