Lithium;2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane;5-chloro-4-(trifluoromethyl)pyridin-2-amine;deuterium monohydride;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate;2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylic acid;hydroxide
C120H123BrCl6F15LiN26O23S7 — CID 159197815
Data last refreshed: (MolForge compound catalog, from PubChem)
About Lithium;2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane;5-chloro-4-(trifluoromethyl)pyridin-2-amine;deuterium monohydride;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate;2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylic acid;hydroxide
Lithium;2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane;5-chloro-4-(trifluoromethyl)pyridin-2-amine;deuterium monohydride;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate;2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylic acid;hydroxide (PubChem CID 159197815) has the molecular formula C120H123BrCl6F15LiN26O23S7 and a molecular weight of 3107.47 g/mol. Its IUPAC name is lithium;2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane;5-chloro-4-(trifluoromethyl)pyridin-2-amine;deuterium monohydride;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate;2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylic acid;hydroxide.
Molecular Properties
| Compound Name | Lithium;2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane;5-chloro-4-(trifluoromethyl)pyridin-2-amine;deuterium monohydride;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate;2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylic acid;hydroxide |
|---|---|
| PubChem CID | 159197815 |
| Molecular Formula | C120H123BrCl6F15LiN26O23S7 |
| Molecular Weight | 3107.47 g/mol |
| Exact Mass | 3101.46 |
| IUPAC Name | lithium;2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[(1S)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-(1-aminoethyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;benzyl N-(1-amino-1-oxopropan-2-yl)carbamate;benzyl N-(1-amino-1-sulfanylidenepropan-2-yl)carbamate;benzyl N-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;bromomethane;5-chloro-4-(trifluoromethyl)pyridin-2-amine;deuterium monohydride;ethyl 2-chloro-3-oxopropanoate;ethyl 2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate;2-[1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylic acid;hydroxide |
| SMILES | CBr.CC(N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)OCc1ccccc1)C(N)=O.CC(NC(=O)OCc1ccccc1)C(N)=S.CC(NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)OCc1ccccc1)c1ncc(C(=O)O)s1.CCOC(=O)C(Cl)C=O.CCOC(=O)c1cnc(C(C)NC(=O)OCc2ccccc2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Nc1cc(C(F)(F)F)c(Cl)cn1.[H][2H].[Li+].[OH-] |
| InChI | InChI=1S/C20H16ClF3N4O3S.C16H18N2O4S.C14H14N2O4S.3C12H10ClF3N4OS.C11H14N2O3.C11H14N2O2S.C6H4ClF3N2.C5H7ClO3.CH3Br.Li.H2O.H2/c1-11(27-19(30)31-10-12-5-3-2-4-6-12)18-26-9-15(32-18)17(29)28-16-7-13(20(22,23)24)14(21)8-25-16;1-3-21-15(19)13-9-17-14(23-13)11(2)18-16(20)22-10-12-7-5-4-6-8-12;1-9(12-15-7-11(21-12)13(17)18)16-14(19)20-8-10-5-3-2-4-6-10;3*1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;1-8(10(12)14)13-11(15)16-7-9-5-3-2-4-6-9;1-8(10(12)16)13-11(14)15-7-9-5-3-2-4-6-9;7-4-2-12-5(11)1-3(4)6(8,9)10;1-2-9-5(8)4(6)3-7;1-2;;;/h2-9,11H,10H2,1H3,(H,27,30)(H,25,28,29);4-9,11H,3,10H2,1-2H3,(H,18,20);2-7,9H,8H2,1H3,(H,16,19)(H,17,18);3*2-5H,17H2,1H3,(H,18,20,21);2-6,8H,7H2,1H3,(H2,12,14)(H,13,15);2-6,8H,7H2,1H3,(H2,12,16)(H,13,14);1-2H,(H2,11,12);3-4H,2H2,1H3;1H3;;1H2;1H/q;;;;;;;;;;;+1;;/p-1/t;;;2*5-;;;;;;;;;/m...10........./s1/i;;;;;;;;;;;;;1+1 |
| InChIKey | KOWUYKCWXKUHKF-NSKXEHNZSA-M |
| XLogP | 25.18 |
| TPSA | 760.00 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 199 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3107.47 |
| LogP ≤ 5 | 25.18 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 44 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 159197815 — identifiers, structure, computed properties (public domain)
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