C137H169N27O23S6 — CID 157440188
5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-cyclohexyloxyethylamino)-2-phenylpyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-4-morpholin-4-yl-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;ethyl 1-[5-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate (PubChem CID 157440188) has the molecular formula C137H169N27O23S6 and a molecular weight of 2754.43 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-cyclohexyloxyethylamino)-2-phenylpyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-4-morpholin-4-yl-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;ethyl 1-[5-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate.
| Compound Name | 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-cyclohexyloxyethylamino)-2-phenylpyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-4-morpholin-4-yl-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;ethyl 1-[5-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate |
|---|---|
| PubChem CID | 157440188 |
| Molecular Formula | C137H169N27O23S6 |
| Molecular Weight | 2754.43 g/mol |
| Exact Mass | 2752.12 |
| IUPAC Name | 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-cyclohexyloxyethylamino)-2-phenylpyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-4-morpholin-4-yl-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;ethyl 1-[5-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate |
| SMILES | CCOC(=O)C1CCCN(c2c(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cnn(-c3ccccc3)c2=O)C1.CCOC(=O)C1CCCN(c2c(N3CCN(S(=O)(=O)c4sc(NC(C)=O)nc4C)CC3)cnn(-c3ccccc3)c2=O)C1.CCOCCCNc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O.O=c1c(N2CCOCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1.O=c1c(NCCOC2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1 |
| InChI | InChI=1S/C29H35N5O5S.C29H37N5O4S.C28H35N7O6S2.C26H33N5O4S.C25H29N5O4S/c1-2-39-29(36)24-12-9-15-32(21-24)27-26(20-30-34(28(27)35)25-13-7-4-8-14-25)31-16-18-33(19-17-31)40(37,38)22-23-10-5-3-6-11-23;35-29-28(30-16-21-38-26-14-8-3-9-15-26)27(22-31-34(29)25-12-6-2-7-13-25)32-17-19-33(20-18-32)39(36,37)23-24-10-4-1-5-11-24;1-4-41-26(38)21-9-8-12-33(18-21)24-23(17-29-35(25(24)37)22-10-6-5-7-11-22)32-13-15-34(16-14-32)43(39,40)27-19(2)30-28(42-27)31-20(3)36;1-2-35-19-9-14-27-25-24(20-28-31(26(25)32)23-12-7-4-8-13-23)29-15-17-30(18-16-29)36(33,34)21-22-10-5-3-6-11-22;31-25-24(28-15-17-34-18-16-28)23(19-26-30(25)22-9-5-2-6-10-22)27-11-13-29(14-12-27)35(32,33)20-21-7-3-1-4-8-21/h3-8,10-11,13-14,20,24H,2,9,12,15-19,21-22H2,1H3;1-2,4-7,10-13,22,26,30H,3,8-9,14-21,23H2;5-7,10-11,17,21H,4,8-9,12-16,18H2,1-3H3,(H,30,31,36);3-8,10-13,20,27H,2,9,14-19,21H2,1H3;1-10,19H,11-18,20H2 |
| InChIKey | BROUTKQEYUTXNI-UHFFFAOYSA-N |
| XLogP | 13.00 |
| TPSA | 533.61 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 193 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2754.43 |
| LogP ≤ 5 | 13.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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