About 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea (PubChem CID 20850718) has the molecular formula C30H29ClN6O4
and a molecular weight of 573.05 g/mol. Its IUPAC name is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea.
Molecular Properties
| Compound Name | 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea |
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| PubChem CID | 20850718 |
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| Molecular Formula | C30H29ClN6O4 |
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| Molecular Weight | 573.05 g/mol |
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| Exact Mass | 572.19 |
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| IUPAC Name | 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea |
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| SMILES | Cc1onc(C(=O)NN(C(N)=O)c2ccc(Cl)cc2)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
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| InChI | InChI=1S/C30H29ClN6O4/c1-20-25(26(34-41-20)28(38)33-37(30(32)40)24-14-12-23(31)13-15-24)29(39)36-18-16-35(17-19-36)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,27H,16-19H2,1H3,(H2,32,40)(H,33,38) |
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| InChIKey | WLGJPTCCYHOUEO-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 125.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.05 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea?
The IUPAC name of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea (CID 20850718) is 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea?
The canonical SMILES for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea is Cc1onc(C(=O)NN(C(N)=O)c2ccc(Cl)cc2)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea?
The InChIKey is WLGJPTCCYHOUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O4/c1-20-25(26(34-41-20)28(38)33-37(30(32)40)24-14-12-23(31)13-15-24)29(39)36-18-16-35(17-19-36)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,27H,16-19H2,1H3,(H2,32,40)(H,33,38).
What are the key properties of 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea?
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea has a molecular weight of 573.05 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-(4-chlorophenyl)urea is sourced from PubChem (CID 20850718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).