About [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate
[2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate (PubChem CID 140529191) has the molecular formula C25H29FN4O4S
and a molecular weight of 500.60 g/mol. Its IUPAC name is [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate.
Molecular Properties
| Compound Name | [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate |
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| PubChem CID | 140529191 |
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| Molecular Formula | C25H29FN4O4S |
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| Molecular Weight | 500.60 g/mol |
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| Exact Mass | 500.19 |
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| IUPAC Name | [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate |
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| SMILES | CC(C)Cn1c(N)nc2c(OS(C)(=O)=O)cc(-c3oc(C(C)(C)C)nc3-c3ccc(F)cc3)cc21 |
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| InChI | InChI=1S/C25H29FN4O4S/c1-14(2)13-30-18-11-16(12-19(34-35(6,31)32)21(18)29-24(30)27)22-20(15-7-9-17(26)10-8-15)28-23(33-22)25(3,4)5/h7-12,14H,13H2,1-6H3,(H2,27,29) |
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| InChIKey | XJMNEVWFPPIDSC-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 113.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.60 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate?
The IUPAC name of [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate (CID 140529191) is [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate.
What is the SMILES notation for [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate?
The canonical SMILES for [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate is CC(C)Cn1c(N)nc2c(OS(C)(=O)=O)cc(-c3oc(C(C)(C)C)nc3-c3ccc(F)cc3)cc21.
What is the InChIKey of [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate?
The InChIKey is XJMNEVWFPPIDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-14(2)13-30-18-11-16(12-19(34-35(6,31)32)21(18)29-24(30)27)22-20(15-7-9-17(26)10-8-15)28-23(33-22)25(3,4)5/h7-12,14H,13H2,1-6H3,(H2,27,29).
What are the key properties of [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate?
[2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate has a molecular weight of 500.60 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate is sourced from PubChem (CID 140529191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).