About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one (PubChem CID 19437824) has the molecular formula C34H39FN4O3S
and a molecular weight of 602.78 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one.
Molecular Properties
| Compound Name | 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one |
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| PubChem CID | 19437824 |
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| Molecular Formula | C34H39FN4O3S |
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| Molecular Weight | 602.78 g/mol |
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| Exact Mass | 602.27 |
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| IUPAC Name | 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one |
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| SMILES | COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1 |
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| InChI | InChI=1S/C34H39FN4O3S/c1-42-31-5-3-2-4-29(31)38-21-18-37(19-22-38)15-12-25-6-11-30-32(24-25)43-34(41)39(30)23-20-36-16-13-27(14-17-36)33(40)26-7-9-28(35)10-8-26/h2-11,24,27H,12-23H2,1H3 |
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| InChIKey | COOVPPBNHHFYDF-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 58.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.78 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one (CID 19437824) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one is COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The InChIKey is COOVPPBNHHFYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O3S/c1-42-31-5-3-2-4-29(31)38-21-18-37(19-22-38)15-12-25-6-11-30-32(24-25)43-34(41)39(30)23-20-36-16-13-27(14-17-36)33(40)26-7-9-28(35)10-8-26/h2-11,24,27H,12-23H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one has a molecular weight of 602.78 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 19437824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).