N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide
C81H73BBrClF6N16O8S8 — CID 157072604
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide
SMILESCC(=O)Nc1ccc(Br)s1.CCc1nn(-c2nccs2)cc1-c1ccc(N(C(C)=O)C(=O)c2c(F)cccc2F)s1.CCc1nn(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1.CCc1nn(-c2nccs2)cc1-c1ccc(NC(C)=O)s1.CCc1nn(-c2nccs2)cc1B1OC(C)(C)C(C)(C)O1.O=C(Cl)c1c(F)cccc1F
InChIInChI=1S/C21H16F2N4O2S2.C19H14F2N4OS2.C14H20BN3O2S.C14H14N4OS2.C7H3ClF2O.C6H6BrNOS/c1-3-16-13(11-26(25-16)21-24-9-10-30-21)17-7-8-18(31-17)27(12(2)28)20(29)19-14(22)5-4-6-15(19)23;1-2-14-11(10-25(24-14)19-22-8-9-27-19)15-6-7-16(28-15)23-18(26)17-12(20)4-3-5-13(17)21;1-6-11-10(9-18(17-11)12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15;1-3-11-10(8-18(17-11)14-15-6-7-20-14)12-4-5-13(21-12)16-9(2)19;8-7(11)6-4(9)2-1-3-5(6)10;1-4(9)8-6-3-2-5(7)10-6/h4-11H,3H2,1-2H3;3-10H,2H2,1H3,(H,23,26);7-9H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,16,19);1-3H;2-3H,1H3,(H,8,9)
InChIKeyACPJWTDCVSRAHV-UHFFFAOYSA-N
MW1895.27 g/mol
LogP20.82
Rot. Bonds19
About N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide
N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide (PubChem CID 157072604) has the molecular formula C81H73BBrClF6N16O8S8 and a molecular weight of 1895.27 g/mol. Its IUPAC name is N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide.
Molecular Properties
| Compound Name | N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide |
|---|---|
| PubChem CID | 157072604 |
| Molecular Formula | C81H73BBrClF6N16O8S8 |
| Molecular Weight | 1895.27 g/mol |
| Exact Mass | 1892.24 |
| IUPAC Name | N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide |
| SMILES | CC(=O)Nc1ccc(Br)s1.CCc1nn(-c2nccs2)cc1-c1ccc(N(C(C)=O)C(=O)c2c(F)cccc2F)s1.CCc1nn(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1.CCc1nn(-c2nccs2)cc1-c1ccc(NC(C)=O)s1.CCc1nn(-c2nccs2)cc1B1OC(C)(C)C(C)(C)O1.O=C(Cl)c1c(F)cccc1F |
| InChI | InChI=1S/C21H16F2N4O2S2.C19H14F2N4OS2.C14H20BN3O2S.C14H14N4OS2.C7H3ClF2O.C6H6BrNOS/c1-3-16-13(11-26(25-16)21-24-9-10-30-21)17-7-8-18(31-17)27(12(2)28)20(29)19-14(22)5-4-6-15(19)23;1-2-14-11(10-25(24-14)19-22-8-9-27-19)15-6-7-16(28-15)23-18(26)17-12(20)4-3-5-13(17)21;1-6-11-10(9-18(17-11)12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15;1-3-11-10(8-18(17-11)14-15-6-7-20-14)12-4-5-13(21-12)16-9(2)19;8-7(11)6-4(9)2-1-3-5(6)10;1-4(9)8-6-3-2-5(7)10-6/h4-11H,3H2,1-2H3;3-10H,2H2,1H3,(H,23,26);7-9H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,16,19);1-3H;2-3H,1H3,(H,8,9) |
| InChIKey | ACPJWTDCVSRAHV-UHFFFAOYSA-N |
| XLogP | 20.82 |
| TPSA | 283.05 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1895.27 |
| LogP ≤ 5 | 20.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide (CID 157072604) is N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide is CC(=O)Nc1ccc(Br)s1.CCc1nn(-c2nccs2)cc1-c1ccc(N(C(C)=O)C(=O)c2c(F)cccc2F)s1.CCc1nn(-c2nccs2)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1.CCc1nn(-c2nccs2)cc1-c1ccc(NC(C)=O)s1.CCc1nn(-c2nccs2)cc1B1OC(C)(C)C(C)(C)O1.O=C(Cl)c1c(F)cccc1F.
What is the InChIKey of N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide?
The InChIKey is ACPJWTDCVSRAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S2.C19H14F2N4OS2.C14H20BN3O2S.C14H14N4OS2.C7H3ClF2O.C6H6BrNOS/c1-3-16-13(11-26(25-16)21-24-9-10-30-21)17-7-8-18(31-17)27(12(2)28)20(29)19-14(22)5-4-6-15(19)23;1-2-14-11(10-25(24-14)19-22-8-9-27-19)15-6-7-16(28-15)23-18(26)17-12(20)4-3-5-13(17)21;1-6-11-10(9-18(17-11)12-16-7-8-21-12)15-19-13(2,3)14(4,5)20-15;1-3-11-10(8-18(17-11)14-15-6-7-20-14)12-4-5-13(21-12)16-9(2)19;8-7(11)6-4(9)2-1-3-5(6)10;1-4(9)8-6-3-2-5(7)10-6/h4-11H,3H2,1-2H3;3-10H,2H2,1H3,(H,23,26);7-9H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,16,19);1-3H;2-3H,1H3,(H,8,9).
What are the key properties of N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide?
N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide has a molecular weight of 1895.27 g/mol, XLogP of 20.82, 19 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide;N-(5-bromothiophen-2-yl)acetamide;2,6-difluorobenzoyl chloride;2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1,3-thiazole;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]acetamide;N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 157072604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157072604 — identifiers, structure, computed properties (public domain)
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