About 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide
5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide (PubChem CID 24829698) has the molecular formula C25H23Cl2FN4O3S
and a molecular weight of 549.46 g/mol. Its IUPAC name is 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide |
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| PubChem CID | 24829698 |
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| Molecular Formula | C25H23Cl2FN4O3S |
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| Molecular Weight | 549.46 g/mol |
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| Exact Mass | 548.09 |
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| IUPAC Name | 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide |
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| SMILES | C[C@@H](Oc1cc(-n2cnc3cc(Cl)c(F)cc32)sc1C(N)=O)c1cccc(OC2CCNCC2)c1Cl |
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| InChI | InChI=1S/C25H23Cl2FN4O3S/c1-13(15-3-2-4-20(23(15)27)35-14-5-7-30-8-6-14)34-21-11-22(36-24(21)25(29)33)32-12-31-18-9-16(26)17(28)10-19(18)32/h2-4,9-14,30H,5-8H2,1H3,(H2,29,33)/t13-/m1/s1 |
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| InChIKey | XWOLZBZVVVTWKT-CYBMUJFWSA-N |
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| XLogP | 5.90 |
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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 | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.46 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide?
The IUPAC name of 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide (CID 24829698) is 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(Cl)c(F)cc32)sc1C(N)=O)c1cccc(OC2CCNCC2)c1Cl.
What is the InChIKey of 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide?
The InChIKey is XWOLZBZVVVTWKT-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O3S/c1-13(15-3-2-4-20(23(15)27)35-14-5-7-30-8-6-14)34-21-11-22(36-24(21)25(29)33)32-12-31-18-9-16(26)17(28)10-19(18)32/h2-4,9-14,30H,5-8H2,1H3,(H2,29,33)/t13-/m1/s1.
What are the key properties of 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide?
5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide has a molecular weight of 549.46 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-fluorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-piperidin-4-yloxyphenyl)ethoxy]thiophene-2-carboxamide is sourced from PubChem (CID 24829698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).