C120H105N17O12S3 — CID 159003946
N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methoxy-3-naphthalen-2-yl-2H-indazole-5-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-3-naphthalen-2-yl-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-(3-sulfanylpropyl)-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-(2-thiophen-2-ylethyl)-2H-indazole-5-carboxamide (PubChem CID 159003946) has the molecular formula C120H105N17O12S3 and a molecular weight of 2073.47 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methoxy-3-naphthalen-2-yl-2H-indazole-5-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-3-naphthalen-2-yl-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-(3-sulfanylpropyl)-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-(2-thiophen-2-ylethyl)-2H-indazole-5-carboxamide.
| Compound Name | N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methoxy-3-naphthalen-2-yl-2H-indazole-5-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-3-naphthalen-2-yl-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-(3-sulfanylpropyl)-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-(2-thiophen-2-ylethyl)-2H-indazole-5-carboxamide |
|---|---|
| PubChem CID | 159003946 |
| Molecular Formula | C120H105N17O12S3 |
| Molecular Weight | 2073.47 g/mol |
| Exact Mass | 2071.73 |
| IUPAC Name | N-[(2S)-1-amino-1-oxopropan-2-yl]-4-methoxy-3-naphthalen-2-yl-2H-indazole-5-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-4-methoxy-3-naphthalen-2-yl-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-(3-sulfanylpropyl)-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]-2H-indazole-5-carboxamide;4-methoxy-3-naphthalen-2-yl-N-(2-thiophen-2-ylethyl)-2H-indazole-5-carboxamide |
| SMILES | COc1c(C(=O)NCCCS)ccc2n[nH]c(-c3ccc4ccccc4c3)c12.COc1c(C(=O)NCCc2cccs2)ccc2n[nH]c(-c3ccc4ccccc4c3)c12.COc1c(C(=O)NCCc2nccs2)ccc2n[nH]c(-c3ccc4ccccc4c3)c12.COc1c(C(=O)N[C@@H](C)C(N)=O)ccc2n[nH]c(-c3ccc4ccccc4c3)c12.COc1c(C(=O)N[C@H](CO)c2ccccc2)ccc2n[nH]c(-c3ccc4ccccc4c3)c12 |
| InChI | InChI=1S/C27H23N3O3.C25H21N3O2S.C24H20N4O2S.C22H20N4O3.C22H21N3O2S/c1-33-26-21(27(32)28-23(16-31)18-8-3-2-4-9-18)13-14-22-24(26)25(30-29-22)20-12-11-17-7-5-6-10-19(17)15-20;1-30-24-20(25(29)26-13-12-19-7-4-14-31-19)10-11-21-22(24)23(28-27-21)18-9-8-16-5-2-3-6-17(16)15-18;1-30-23-18(24(29)26-11-10-20-25-12-13-31-20)8-9-19-21(23)22(28-27-19)17-7-6-15-4-2-3-5-16(15)14-17;1-12(21(23)27)24-22(28)16-9-10-17-18(20(16)29-2)19(26-25-17)15-8-7-13-5-3-4-6-14(13)11-15;1-27-21-17(22(26)23-11-4-12-28)9-10-18-19(21)20(25-24-18)16-8-7-14-5-2-3-6-15(14)13-16/h2-15,23,31H,16H2,1H3,(H,28,32)(H,29,30);2-11,14-15H,12-13H2,1H3,(H,26,29)(H,27,28);2-9,12-14H,10-11H2,1H3,(H,26,29)(H,27,28);3-12H,1-2H3,(H2,23,27)(H,24,28)(H,25,26);2-3,5-10,13,28H,4,11-12H2,1H3,(H,23,26)(H,24,25)/t23-;;;12-;/m1..0./s1 |
| InChIKey | JRRJSBWNAHVETB-PQSUAUNHSA-N |
| XLogP | 22.54 |
| TPSA | 411.26 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 152 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2073.47 |
| LogP ≤ 5 | 22.54 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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