About (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
(4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate (PubChem CID 89417990) has the molecular formula C30H39N3O6S2
and a molecular weight of 601.79 g/mol. Its IUPAC name is (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate |
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| PubChem CID | 89417990 |
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| Molecular Formula | C30H39N3O6S2 |
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| Molecular Weight | 601.79 g/mol |
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| Exact Mass | 601.23 |
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| IUPAC Name | (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate |
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| SMILES | Cc1ccc(OC(=O)N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)cc1 |
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| InChI | InChI=1S/C30H39N3O6S2/c1-21-4-7-24(8-5-21)39-29(34)32-15-12-25(13-16-32)38-28-31-26-9-6-23(20-27(26)40-28)22-10-17-33(18-11-22)41(36,37)19-14-30(2,3)35/h4-9,20,22,25,35H,10-19H2,1-3H3 |
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| InChIKey | OQYLXFLRMQLYLI-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 109.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.79 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate (CID 89417990) is (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate is Cc1ccc(OC(=O)N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc4s3)CC2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The InChIKey is OQYLXFLRMQLYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6S2/c1-21-4-7-24(8-5-21)39-29(34)32-15-12-25(13-16-32)38-28-31-26-9-6-23(20-27(26)40-28)22-10-17-33(18-11-22)41(36,37)19-14-30(2,3)35/h4-9,20,22,25,35H,10-19H2,1-3H3.
What are the key properties of (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
(4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate has a molecular weight of 601.79 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[[6-[1-(3-hydroxy-3-methylbutyl)sulfonylpiperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 89417990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).