C128H159N35O10S5 — CID 167615751
1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]cyclopropanecarboxamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide (PubChem CID 167615751) has the molecular formula C128H159N35O10S5 and a molecular weight of 2508.25 g/mol. Its IUPAC name is 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]cyclopropanecarboxamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide.
| Compound Name | 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]cyclopropanecarboxamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide |
|---|---|
| PubChem CID | 167615751 |
| Molecular Formula | C128H159N35O10S5 |
| Molecular Weight | 2508.25 g/mol |
| Exact Mass | 2506.16 |
| IUPAC Name | 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]cyclopropanecarboxamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide |
| SMILES | CC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3CC3CC3)s2)ccn1.CC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(N)c3)s2)n(CC2CC2)n1.CC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)n(CC2CC2)n1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)C(C)C)c3)s2)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)C4CC4)c3)s2)cc1 |
| InChI | InChI=1S/C29H33N7O2S.C29H35N7O2S.C24H31N7O3S.C24H31N7O2S.C22H29N7OS/c1-18-5-10-21(11-6-18)36-25(16-23(35-36)29(2,3)4)33-27(38)34-28-31-17-22(39-28)12-7-19-13-14-30-24(15-19)32-26(37)20-8-9-20;1-18(2)26(37)32-24-15-20(13-14-30-24)9-12-22-17-31-28(39-22)34-27(38)33-25-16-23(29(4,5)6)35-36(25)21-10-7-19(3)8-11-21;1-24(2,3)18-11-20(31(30-18)13-16-4-5-16)28-22(34)29-23-26-12-17(35-23)7-6-15-8-9-25-19(10-15)27-21(33)14-32;1-15(32)27-20-11-16(9-10-25-20)7-8-18-13-26-23(34-18)29-22(33)28-21-12-19(24(2,3)4)30-31(21)14-17-5-6-17;1-22(2,3)17-11-19(29(28-17)13-15-4-5-15)26-20(30)27-21-25-12-16(31-21)7-6-14-8-9-24-18(23)10-14/h5-6,10-11,13-17,20H,7-9,12H2,1-4H3,(H,30,32,37)(H2,31,33,34,38);7-8,10-11,13-18H,9,12H2,1-6H3,(H,30,32,37)(H2,31,33,34,38);8-12,16,32H,4-7,13-14H2,1-3H3,(H,25,27,33)(H2,26,28,29,34);9-13,17H,5-8,14H2,1-4H3,(H,25,27,32)(H2,26,28,29,33);8-12,15H,4-7,13H2,1-3H3,(H2,23,24)(H2,25,26,27,30) |
| InChIKey | LSFIRIVLHAUKMX-UHFFFAOYSA-N |
| XLogP | 25.55 |
| TPSA | 586.30 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 178 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2508.25 |
| LogP ≤ 5 | 25.55 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 36 |