C141H123Cl5N20O15S — CID 158803086
N-(4-acetylphenyl)-2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;1-(4-acetylphenyl)-3-[5-(5-chloro-2-pyridin-2-ylphenyl)-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide (PubChem CID 158803086) has the molecular formula C141H123Cl5N20O15S and a molecular weight of 2546.99 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;1-(4-acetylphenyl)-3-[5-(5-chloro-2-pyridin-2-ylphenyl)-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide.
| Compound Name | N-(4-acetylphenyl)-2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;1-(4-acetylphenyl)-3-[5-(5-chloro-2-pyridin-2-ylphenyl)-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide |
|---|---|
| PubChem CID | 158803086 |
| Molecular Formula | C141H123Cl5N20O15S |
| Molecular Weight | 2546.99 g/mol |
| Exact Mass | 2542.76 |
| IUPAC Name | N-(4-acetylphenyl)-2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;1-(4-acetylphenyl)-3-[5-(5-chloro-2-pyridin-2-ylphenyl)-1-oxidopyridin-1-ium-2-yl]-4-cyclopropylbutan-2-one;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(thiadiazol-4-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide;N-(4-acetylphenyl)-2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide |
| SMILES | CC(=O)c1ccc(CC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-c3ccccn3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-c3cnccn3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-c3csnn3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3ccnn3)c[n+]2[O-])cc1.CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cncn3)c[n+]2[O-])cc1 |
| InChI | InChI=1S/C31H27ClN2O3.C29H25ClN4O3.2C27H24ClN5O3.C27H23ClN4O3S/c1-20(35)23-9-7-22(8-10-23)17-31(36)28(16-21-5-6-21)30-14-11-24(19-34(30)37)27-18-25(32)12-13-26(27)29-4-2-3-15-33-29;1-18(35)20-4-8-23(9-5-20)33-29(36)26(14-19-2-3-19)28-11-6-21(17-34(28)37)25-15-22(30)7-10-24(25)27-16-31-12-13-32-27;1-17(34)19-4-8-22(9-5-19)31-27(35)24(12-18-2-3-18)26-10-6-20(14-33(26)36)23-13-21(28)7-11-25(23)32-16-29-15-30-32;1-17(34)19-4-8-22(9-5-19)30-27(35)24(14-18-2-3-18)26-10-6-20(16-33(26)36)23-15-21(28)7-11-25(23)32-13-12-29-31-32;1-16(33)18-4-8-21(9-5-18)29-27(34)24(12-17-2-3-17)26-11-6-19(14-32(26)35)23-13-20(28)7-10-22(23)25-15-36-31-30-25/h2-4,7-15,18-19,21,28H,5-6,16-17H2,1H3;4-13,15-17,19,26H,2-3,14H2,1H3,(H,33,36);4-11,13-16,18,24H,2-3,12H2,1H3,(H,31,35);4-13,15-16,18,24H,2-3,14H2,1H3,(H,30,35);4-11,13-15,17,24H,2-3,12H2,1H3,(H,29,34) |
| InChIKey | ITSRYHIRSZFCCP-UHFFFAOYSA-N |
| XLogP | 28.20 |
| TPSA | 479.39 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 182 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2546.99 |
| LogP ≤ 5 | 28.20 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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