C94H158N32O11S2 — CID 159083592
5-tert-butyl-1-methylimidazole-2-carboxamide;2-[(5-tert-butyl-1-methylimidazol-2-yl)amino]acetamide;1-(5-tert-butyl-1-methylimidazol-2-yl)-2-isocyanoguanidine;5-tert-butyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-2-carboxamide;4-tert-butyl-N-methylpyrazole-1-carboxamide;N-(5-tert-butyl-1,3-oxazol-2-yl)-2-(dimethylamino)acetamide;N'-(5-tert-butyl-1,3-oxazol-2-yl)morpholine-4-carboximidamide;5-tert-butyl-1,3-thiazole-2-carboxamide;ethyl N'-(5-tert-butyl-1,3-oxazol-2-yl)carbamimidate (PubChem CID 159083592) has the molecular formula C94H158N32O11S2 and a molecular weight of 1976.64 g/mol. Its IUPAC name is 5-tert-butyl-1-methylimidazole-2-carboxamide;2-[(5-tert-butyl-1-methylimidazol-2-yl)amino]acetamide;1-(5-tert-butyl-1-methylimidazol-2-yl)-2-isocyanoguanidine;5-tert-butyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-2-carboxamide;4-tert-butyl-N-methylpyrazole-1-carboxamide;N-(5-tert-butyl-1,3-oxazol-2-yl)-2-(dimethylamino)acetamide;N'-(5-tert-butyl-1,3-oxazol-2-yl)morpholine-4-carboximidamide;5-tert-butyl-1,3-thiazole-2-carboxamide;ethyl N'-(5-tert-butyl-1,3-oxazol-2-yl)carbamimidate.
| Compound Name | 5-tert-butyl-1-methylimidazole-2-carboxamide;2-[(5-tert-butyl-1-methylimidazol-2-yl)amino]acetamide;1-(5-tert-butyl-1-methylimidazol-2-yl)-2-isocyanoguanidine;5-tert-butyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-2-carboxamide;4-tert-butyl-N-methylpyrazole-1-carboxamide;N-(5-tert-butyl-1,3-oxazol-2-yl)-2-(dimethylamino)acetamide;N'-(5-tert-butyl-1,3-oxazol-2-yl)morpholine-4-carboximidamide;5-tert-butyl-1,3-thiazole-2-carboxamide;ethyl N'-(5-tert-butyl-1,3-oxazol-2-yl)carbamimidate |
|---|---|
| PubChem CID | 159083592 |
| Molecular Formula | C94H158N32O11S2 |
| Molecular Weight | 1976.64 g/mol |
| Exact Mass | 1975.22 |
| IUPAC Name | 5-tert-butyl-1-methylimidazole-2-carboxamide;2-[(5-tert-butyl-1-methylimidazol-2-yl)amino]acetamide;1-(5-tert-butyl-1-methylimidazol-2-yl)-2-isocyanoguanidine;5-tert-butyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-2-carboxamide;4-tert-butyl-N-methylpyrazole-1-carboxamide;N-(5-tert-butyl-1,3-oxazol-2-yl)-2-(dimethylamino)acetamide;N'-(5-tert-butyl-1,3-oxazol-2-yl)morpholine-4-carboximidamide;5-tert-butyl-1,3-thiazole-2-carboxamide;ethyl N'-(5-tert-butyl-1,3-oxazol-2-yl)carbamimidate |
| SMILES | CC(C)(C)c1cnc(C(N)=O)s1.CC(C)(C)c1cnc(N=C(N)N2CCOCC2)o1.CCOC(N)=Nc1ncc(C(C)(C)C)o1.CN(C)CC(=O)Nc1ncc(C(C)(C)C)o1.CN1CCN(CCNC(=O)c2ncc(C(C)(C)C)s2)CC1.CNC(=O)n1cc(C(C)(C)C)cn1.Cn1c(C(C)(C)C)cnc1C(N)=O.Cn1c(C(C)(C)C)cnc1NCC(N)=O.[C-]#[N+]N=C(N)Nc1ncc(C(C)(C)C)n1C |
| InChI | InChI=1S/C15H26N4OS.C12H20N4O2.C11H19N3O2.C10H16N6.C10H18N4O.C10H17N3O2.2C9H15N3O.C8H12N2OS/c1-15(2,3)12-11-17-14(21-12)13(20)16-5-6-19-9-7-18(4)8-10-19;1-12(2,3)9-8-14-11(18-9)15-10(13)16-4-6-17-7-5-16;1-11(2,3)8-6-12-10(16-8)13-9(15)7-14(4)5;1-10(2,3)7-6-13-9(16(7)5)14-8(11)15-12-4;1-10(2,3)7-5-12-9(14(7)4)13-6-8(11)15;1-5-14-8(11)13-9-12-6-7(15-9)10(2,3)4;1-9(2,3)7-5-11-12(6-7)8(13)10-4;1-9(2,3)6-5-11-8(7(10)13)12(6)4;1-8(2,3)5-4-10-7(12-5)6(9)11/h11H,5-10H2,1-4H3,(H,16,20);8H,4-7H2,1-3H3,(H2,13,14,15);6H,7H2,1-5H3,(H,12,13,15);6H,1-3,5H3,(H3,11,13,14,15);5H,6H2,1-4H3,(H2,11,15)(H,12,13);6H,5H2,1-4H3,(H2,11,12,13);5-6H,1-4H3,(H,10,13);5H,1-4H3,(H2,10,13);4H,1-3H3,(H2,9,11) |
| InChIKey | KBDVTHYKFBBNSR-UHFFFAOYSA-N |
| XLogP | 11.71 |
| TPSA | 566.70 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 139 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1976.64 |
| LogP ≤ 5 | 11.71 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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