About 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile (PubChem CID 174340896) has the molecular formula C27H29N5O3S
and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile |
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| PubChem CID | 174340896 |
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| Molecular Formula | C27H29N5O3S |
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| Molecular Weight | 503.63 g/mol |
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| Exact Mass | 503.20 |
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| IUPAC Name | 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile |
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| SMILES | CS(=O)(=O)C[C@H]1CN(C2OC2c2cncc(N)c2)CCN1C(c1ccccc1)c1cccc(C#N)c1 |
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| InChI | InChI=1S/C27H29N5O3S/c1-36(33,34)18-24-17-31(27-26(35-27)22-13-23(29)16-30-15-22)10-11-32(24)25(20-7-3-2-4-8-20)21-9-5-6-19(12-21)14-28/h2-9,12-13,15-16,24-27H,10-11,17-18,29H2,1H3/t24-,25?,26?,27?/m1/s1 |
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| InChIKey | SJVHRZBHVIMKDT-GTLRJAPNSA-N |
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| XLogP | 2.75 |
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| TPSA | 115.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.63 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The IUPAC name of 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile (CID 174340896) is 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile.
What is the SMILES notation for 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The canonical SMILES for 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile is CS(=O)(=O)C[C@H]1CN(C2OC2c2cncc(N)c2)CCN1C(c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
The InChIKey is SJVHRZBHVIMKDT-GTLRJAPNSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-36(33,34)18-24-17-31(27-26(35-27)22-13-23(29)16-30-15-22)10-11-32(24)25(20-7-3-2-4-8-20)21-9-5-6-19(12-21)14-28/h2-9,12-13,15-16,24-27H,10-11,17-18,29H2,1H3/t24-,25?,26?,27?/m1/s1.
What are the key properties of 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile?
3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile has a molecular weight of 503.63 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(2R)-4-[3-(5-amino-3-pyridinyl)oxiran-2-yl]-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile is sourced from PubChem (CID 174340896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).