About N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide
N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 127043750) has the molecular formula C38H33N5OS
and a molecular weight of 607.78 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide |
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| PubChem CID | 127043750 |
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| Molecular Formula | C38H33N5OS |
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| Molecular Weight | 607.78 g/mol |
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| Exact Mass | 607.24 |
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| IUPAC Name | N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide |
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| SMILES | O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 |
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| InChI | InChI=1S/C38H33N5OS/c44-38(39-25-27-13-16-30(17-14-27)42-22-20-41(21-23-42)26-28-8-2-1-3-9-28)37-36(40-35-12-6-7-19-43(35)37)29-15-18-34-32(24-29)31-10-4-5-11-33(31)45-34/h1-19,24H,20-23,25-26H2,(H,39,44) |
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| InChIKey | QPEXWRIYHNBZNN-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 52.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 607.78 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide (CID 127043750) is N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide is O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is QPEXWRIYHNBZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5OS/c44-38(39-25-27-13-16-30(17-14-27)42-22-20-41(21-23-42)26-28-8-2-1-3-9-28)37-36(40-35-12-6-7-19-43(35)37)29-15-18-34-32(24-29)31-10-4-5-11-33(31)45-34/h1-19,24H,20-23,25-26H2,(H,39,44).
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide?
N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 607.78 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-2-dibenzothiophen-2-ylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 127043750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).