About 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 68827381) has the molecular formula C37H41N5O2S
and a molecular weight of 619.84 g/mol. Its IUPAC name is 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
Molecular Properties
| Compound Name | 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea |
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| PubChem CID | 68827381 |
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| Molecular Formula | C37H41N5O2S |
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| Molecular Weight | 619.84 g/mol |
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| Exact Mass | 619.30 |
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| IUPAC Name | 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea |
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| SMILES | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2C(CC(=O)c2csc3ccccc23)C2CCNCC2)cc1 |
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| InChI | InChI=1S/C37H41N5O2S/c1-24-13-15-26(16-14-24)42-35(22-34(41-42)37(2,3)4)40-36(44)39-31-11-7-5-9-27(31)29(25-17-19-38-20-18-25)21-32(43)30-23-45-33-12-8-6-10-28(30)33/h5-16,22-23,25,29,38H,17-21H2,1-4H3,(H2,39,40,44) |
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| InChIKey | QQDWSTLHVPUTHV-UHFFFAOYSA-N |
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| XLogP | 8.69 |
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| TPSA | 88.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 619.84 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 68827381) is 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2C(CC(=O)c2csc3ccccc23)C2CCNCC2)cc1.
What is the InChIKey of 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is QQDWSTLHVPUTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O2S/c1-24-13-15-26(16-14-24)42-35(22-34(41-42)37(2,3)4)40-36(44)39-31-11-7-5-9-27(31)29(25-17-19-38-20-18-25)21-32(43)30-23-45-33-12-8-6-10-28(30)33/h5-16,22-23,25,29,38H,17-21H2,1-4H3,(H2,39,40,44).
What are the key properties of 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 619.84 g/mol, XLogP of 8.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1-benzothiophen-3-yl)-3-oxo-1-piperidin-4-ylpropyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 68827381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).