About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea (PubChem CID 130424515) has the molecular formula C29H37N7O3
and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea.
Molecular Properties
| Compound Name | 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea |
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| PubChem CID | 130424515 |
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| Molecular Formula | C29H37N7O3 |
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| Molecular Weight | 531.66 g/mol |
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| Exact Mass | 531.30 |
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| IUPAC Name | 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea |
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| SMILES | CN1CCN(CCCOc2ccc3c(c2)ncn3-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)CC1 |
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| InChI | InChI=1S/C29H37N7O3/c1-29(2,3)26-19-27(33-39-26)32-28(37)31-21-6-8-22(9-7-21)36-20-30-24-18-23(10-11-25(24)36)38-17-5-12-35-15-13-34(4)14-16-35/h6-11,18-20H,5,12-17H2,1-4H3,(H2,31,32,33,37) |
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| InChIKey | QZNYQZVPBMQQQB-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 100.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.66 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea (CID 130424515) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea is CN1CCN(CCCOc2ccc3c(c2)ncn3-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)CC1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea?
The InChIKey is QZNYQZVPBMQQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-29(2,3)26-19-27(33-39-26)32-28(37)31-21-6-8-22(9-7-21)36-20-30-24-18-23(10-11-25(24)36)38-17-5-12-35-15-13-34(4)14-16-35/h6-11,18-20H,5,12-17H2,1-4H3,(H2,31,32,33,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea has a molecular weight of 531.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]phenyl]urea is sourced from PubChem (CID 130424515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).