About [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate
[[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate (PubChem CID 173201873) has the molecular formula C24H27FN4O5S
and a molecular weight of 502.57 g/mol. Its IUPAC name is [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate.
Molecular Properties
| Compound Name | [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate |
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| PubChem CID | 173201873 |
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| Molecular Formula | C24H27FN4O5S |
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| Molecular Weight | 502.57 g/mol |
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| Exact Mass | 502.17 |
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| IUPAC Name | [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate |
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| SMILES | CC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(NOS(C)(=O)=O)N2CCOCC2)on1 |
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| InChI | InChI=1S/C24H27FN4O5S/c1-24(2,18-9-10-19(20(25)15-18)17-7-5-4-6-8-17)21-16-22(33-27-21)26-23(28-34-35(3,30)31)29-11-13-32-14-12-29/h4-10,15-16H,11-14H2,1-3H3,(H,26,28) |
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| InChIKey | MMWRZGBGPHBVDK-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 106.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.57 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate?
The IUPAC name of [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate (CID 173201873) is [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate.
What is the SMILES notation for [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate?
The canonical SMILES for [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate is CC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(NOS(C)(=O)=O)N2CCOCC2)on1.
What is the InChIKey of [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate?
The InChIKey is MMWRZGBGPHBVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-24(2,18-9-10-19(20(25)15-18)17-7-5-4-6-8-17)21-16-22(33-27-21)26-23(28-34-35(3,30)31)29-11-13-32-14-12-29/h4-10,15-16H,11-14H2,1-3H3,(H,26,28).
What are the key properties of [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate?
[[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate has a molecular weight of 502.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate is sourced from PubChem (CID 173201873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).