About 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 160659725) has the molecular formula C26H30ClN3O5S2
and a molecular weight of 564.13 g/mol. Its IUPAC name is 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate |
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| PubChem CID | 160659725 |
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| Molecular Formula | C26H30ClN3O5S2 |
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| Molecular Weight | 564.13 g/mol |
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| Exact Mass | 563.13 |
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| IUPAC Name | 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate |
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| SMILES | CS(=O)c1ccc(-c2nc(C3CCN(C(=O)OCCCCCO)CC3)oc2Sc2ccc(Cl)cn2)cc1 |
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| InChI | InChI=1S/C26H30ClN3O5S2/c1-37(33)21-8-5-18(6-9-21)23-25(36-22-10-7-20(27)17-28-22)35-24(29-23)19-11-13-30(14-12-19)26(32)34-16-4-2-3-15-31/h5-10,17,19,31H,2-4,11-16H2,1H3 |
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| InChIKey | RLMZYWIQHKCOOT-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 105.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.13 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 160659725) is 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is CS(=O)c1ccc(-c2nc(C3CCN(C(=O)OCCCCCO)CC3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is RLMZYWIQHKCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S2/c1-37(33)21-8-5-18(6-9-21)23-25(36-22-10-7-20(27)17-28-22)35-24(29-23)19-11-13-30(14-12-19)26(32)34-16-4-2-3-15-31/h5-10,17,19,31H,2-4,11-16H2,1H3.
What are the key properties of 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 564.13 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160659725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).