About (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one
(4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one (PubChem CID 67382025) has the molecular formula C25H28N2O7S
and a molecular weight of 500.57 g/mol. Its IUPAC name is (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one |
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| PubChem CID | 67382025 |
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| Molecular Formula | C25H28N2O7S |
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| Molecular Weight | 500.57 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one |
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| SMILES | Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(N4C(=O)OC[C@H]4CO)cc3S(C)(=O)=O)CC2)cc1 |
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| InChI | InChI=1S/C25H28N2O7S/c1-16-3-5-17(6-4-16)23(29)18-9-11-26(12-10-18)24(30)21-8-7-19(13-22(21)35(2,32)33)27-20(14-28)15-34-25(27)31/h3-8,13,18,20,28H,9-12,14-15H2,1-2H3/t20-/m1/s1 |
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| InChIKey | VHZWJGWIGUMFNY-HXUWFJFHSA-N |
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| XLogP | 2.45 |
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| TPSA | 121.29 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 | 500.57 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one (CID 67382025) is (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one is Cc1ccc(C(=O)C2CCN(C(=O)c3ccc(N4C(=O)OC[C@H]4CO)cc3S(C)(=O)=O)CC2)cc1.
What is the InChIKey of (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one?
The InChIKey is VHZWJGWIGUMFNY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-16-3-5-17(6-4-16)23(29)18-9-11-26(12-10-18)24(30)21-8-7-19(13-22(21)35(2,32)33)27-20(14-28)15-34-25(27)31/h3-8,13,18,20,28H,9-12,14-15H2,1-2H3/t20-/m1/s1.
What are the key properties of (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one?
(4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one has a molecular weight of 500.57 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(hydroxymethyl)-3-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-3-methylsulfonylphenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67382025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).