C108H137N31O10S5 — CID 167577265
N-[5-[2-(2-acetamido-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-2-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide;N-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-2-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide;N-[4-[2-[2-[[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]cyclopropanecarboxamide;2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-[5-[2-[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]acetamide;N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide (PubChem CID 167577265) has the molecular formula C108H137N31O10S5 and a molecular weight of 2189.83 g/mol. Its IUPAC name is N-[5-[2-(2-acetamido-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-2-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide;N-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-2-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide;N-[4-[2-[2-[[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]cyclopropanecarboxamide;2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-[5-[2-[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]acetamide;N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide.
| Compound Name | N-[5-[2-(2-acetamido-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-2-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide;N-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-2-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide;N-[4-[2-[2-[[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]cyclopropanecarboxamide;2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-[5-[2-[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]acetamide;N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide |
|---|---|
| PubChem CID | 167577265 |
| Molecular Formula | C108H137N31O10S5 |
| Molecular Weight | 2189.83 g/mol |
| Exact Mass | 2187.98 |
| IUPAC Name | N-[5-[2-(2-acetamido-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-2-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide;N-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-2-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide;N-[4-[2-[2-[[2-(3-tert-butyl-1-methylpyrazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]cyclopropanecarboxamide;2-(3-tert-butyl-1-methylpyrazol-5-yl)-N-[5-[2-[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]acetamide;N-[4-[2-[2-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide |
| SMILES | CC(=O)Nc1cc(CCc2cnc(NC(=O)Cc3cc(C(C)(C)C)nn3C)s2)ccn1.CC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)[nH]n3)s2)ccn1.Cn1nc(C(C)(C)C)cc1CC(=O)Nc1ncc(CCc2ccnc(N)c2)s1.Cn1nc(C(C)(C)C)cc1CC(=O)Nc1ncc(CCc2ccnc(NC(=O)C3CC3)c2)s1.Cn1nc(C(C)(C)C)cc1CC(=O)Nc1ncc(CCc2ccnc(NC(=O)CO)c2)s1 |
| InChI | InChI=1S/C24H30N6O2S.C22H28N6O3S.C22H28N6O2S.C20H25N7O2S.C20H26N6OS/c1-24(2,3)19-12-17(30(4)29-19)13-21(31)28-23-26-14-18(33-23)8-5-15-9-10-25-20(11-15)27-22(32)16-6-7-16;1-22(2,3)17-10-15(28(4)27-17)11-19(30)26-21-24-12-16(32-21)6-5-14-7-8-23-18(9-14)25-20(31)13-29;1-14(29)25-19-10-15(8-9-23-19)6-7-17-13-24-21(31-17)26-20(30)12-16-11-18(22(2,3)4)27-28(16)5;1-12(28)23-16-9-13(7-8-21-16)5-6-14-11-22-19(30-14)25-18(29)24-17-10-15(26-27-17)20(2,3)4;1-20(2,3)16-10-14(26(4)25-16)11-18(27)24-19-23-12-15(28-19)6-5-13-7-8-22-17(21)9-13/h9-12,14,16H,5-8,13H2,1-4H3,(H,25,27,32)(H,26,28,31);7-10,12,29H,5-6,11,13H2,1-4H3,(H,23,25,31)(H,24,26,30);8-11,13H,6-7,12H2,1-5H3,(H,23,25,29)(H,24,26,30);7-11H,5-6H2,1-4H3,(H,21,23,28)(H3,22,24,25,26,27,29);7-10,12H,5-6,11H2,1-4H3,(H2,21,22)(H,23,24,27) |
| InChIKey | GSBJQFBIMYXDGH-UHFFFAOYSA-N |
| XLogP | 16.91 |
| TPSA | 549.04 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2189.83 |
| LogP ≤ 5 | 16.91 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 35 |