About 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole
2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole (PubChem CID 59772588) has the molecular formula C26H30Cl2FN5O
and a molecular weight of 518.46 g/mol. Its IUPAC name is 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole.
Molecular Properties
| Compound Name | 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole |
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| PubChem CID | 59772588 |
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| Molecular Formula | C26H30Cl2FN5O |
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| Molecular Weight | 518.46 g/mol |
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| Exact Mass | 517.18 |
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| IUPAC Name | 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole |
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| SMILES | CC[C@H]1CN(c2ncc(-c3ncco3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1 |
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| InChI | InChI=1S/C26H30Cl2FN5O/c1-2-21-17-33(25-23(28)13-19(15-31-25)26-30-7-12-35-26)10-11-34(21)22-5-8-32(9-6-22)16-18-3-4-20(27)14-24(18)29/h3-4,7,12-15,21-22H,2,5-6,8-11,16-17H2,1H3/t21-/m0/s1 |
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| InChIKey | RSIQKMBSNZWWFK-NRFANRHFSA-N |
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| XLogP | 5.75 |
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| TPSA | 48.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 518.46 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole?
The IUPAC name of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole (CID 59772588) is 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole.
What is the SMILES notation for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole?
The canonical SMILES for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole is CC[C@H]1CN(c2ncc(-c3ncco3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole?
The InChIKey is RSIQKMBSNZWWFK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30Cl2FN5O/c1-2-21-17-33(25-23(28)13-19(15-31-25)26-30-7-12-35-26)10-11-34(21)22-5-8-32(9-6-22)16-18-3-4-20(27)14-24(18)29/h3-4,7,12-15,21-22H,2,5-6,8-11,16-17H2,1H3/t21-/m0/s1.
What are the key properties of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole?
2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole has a molecular weight of 518.46 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 59772588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).