About 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol
2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol (PubChem CID 59471727) has the molecular formula C27H31N5O5S
and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol.
Molecular Properties
| Compound Name | 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol |
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| PubChem CID | 59471727 |
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| Molecular Formula | C27H31N5O5S |
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| Molecular Weight | 537.64 g/mol |
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| Exact Mass | 537.20 |
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| IUPAC Name | 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol |
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| SMILES | CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(N(C)CCOCCO)cc4)no3)n2)cc1 |
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| InChI | InChI=1S/C27H31N5O5S/c1-18(2)38(34,35)22-10-6-20(7-11-22)24-17-29-27(28)26(30-24)25-16-23(31-37-25)19-4-8-21(9-5-19)32(3)12-14-36-15-13-33/h4-11,16-18,33H,12-15H2,1-3H3,(H2,28,29) |
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| InChIKey | QABIPNBZTMMIKV-UHFFFAOYSA-N |
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| XLogP | 3.67 |
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| TPSA | 144.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.64 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol (CID 59471727) is 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(N(C)CCOCCO)cc4)no3)n2)cc1.
What is the InChIKey of 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol?
The InChIKey is QABIPNBZTMMIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-18(2)38(34,35)22-10-6-20(7-11-22)24-17-29-27(28)26(30-24)25-16-23(31-37-25)19-4-8-21(9-5-19)32(3)12-14-36-15-13-33/h4-11,16-18,33H,12-15H2,1-3H3,(H2,28,29).
What are the key properties of 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol?
2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol has a molecular weight of 537.64 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-N-methylanilino]ethoxy]ethanol is sourced from PubChem (CID 59471727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).