About 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea
1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea (PubChem CID 42709187) has the molecular formula C37H36N4O3S
and a molecular weight of 616.79 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea.
Molecular Properties
| Compound Name | 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea |
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| PubChem CID | 42709187 |
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| Molecular Formula | C37H36N4O3S |
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| Molecular Weight | 616.79 g/mol |
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| Exact Mass | 616.25 |
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| IUPAC Name | 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea |
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| SMILES | Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(C(=O)Nc2cccc3ccccc23)C2CCN(Cc3ccccc3)CC2)cc1 |
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| InChI | InChI=1S/C37H36N4O3S/c1-27-14-17-33(18-15-27)45-36-19-16-32(41(43)44)24-30(36)26-40(31-20-22-39(23-21-31)25-28-8-3-2-4-9-28)37(42)38-35-13-7-11-29-10-5-6-12-34(29)35/h2-19,24,31H,20-23,25-26H2,1H3,(H,38,42) |
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| InChIKey | NUPCMLBHFIAANS-UHFFFAOYSA-N |
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| XLogP | 8.91 |
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| TPSA | 78.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 616.79 |
| LogP ≤ 5 | 8.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea (CID 42709187) is 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(C(=O)Nc2cccc3ccccc23)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea?
The InChIKey is NUPCMLBHFIAANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3S/c1-27-14-17-33(18-15-27)45-36-19-16-32(41(43)44)24-30(36)26-40(31-20-22-39(23-21-31)25-28-8-3-2-4-9-28)37(42)38-35-13-7-11-29-10-5-6-12-34(29)35/h2-19,24,31H,20-23,25-26H2,1H3,(H,38,42).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea?
1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea has a molecular weight of 616.79 g/mol, XLogP of 8.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-1-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 42709187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).