About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide
3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 69273419) has the molecular formula C27H28ClFN4O3S
and a molecular weight of 543.06 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide |
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| PubChem CID | 69273419 |
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| Molecular Formula | C27H28ClFN4O3S |
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| Molecular Weight | 543.06 g/mol |
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| Exact Mass | 542.16 |
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| IUPAC Name | 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide |
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| SMILES | C[C@@H](Oc1c(C(N)=O)sc(-n2cnc3ccc(O[C@H](C)C4CCCNC4)cc32)c1F)c1ccccc1Cl |
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| InChI | InChI=1S/C27H28ClFN4O3S/c1-15(17-6-5-11-31-13-17)35-18-9-10-21-22(12-18)33(14-32-21)27-23(29)24(25(37-27)26(30)34)36-16(2)19-7-3-4-8-20(19)28/h3-4,7-10,12,14-17,31H,5-6,11,13H2,1-2H3,(H2,30,34)/t15-,16-,17?/m1/s1 |
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| InChIKey | KMCCIWDIDRGCRZ-YNPPLXCJSA-N |
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| XLogP | 5.89 |
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| TPSA | 91.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 543.06 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide (CID 69273419) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1c(C(N)=O)sc(-n2cnc3ccc(O[C@H](C)C4CCCNC4)cc32)c1F)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is KMCCIWDIDRGCRZ-YNPPLXCJSA-N. The full InChI is InChI=1S/C27H28ClFN4O3S/c1-15(17-6-5-11-31-13-17)35-18-9-10-21-22(12-18)33(14-32-21)27-23(29)24(25(37-27)26(30)34)36-16(2)19-7-3-4-8-20(19)28/h3-4,7-10,12,14-17,31H,5-6,11,13H2,1-2H3,(H2,30,34)/t15-,16-,17?/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 543.06 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-4-fluoro-5-[6-[(1R)-1-piperidin-3-ylethoxy]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 69273419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).