C122H112F12N24O16S4 — CID 159159439
4-[[4-tert-butyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 159159439) has the molecular formula C122H112F12N24O16S4 and a molecular weight of 2526.63 g/mol. Its IUPAC name is 4-[[4-tert-butyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
| Compound Name | 4-[[4-tert-butyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
|---|---|
| PubChem CID | 159159439 |
| Molecular Formula | C122H112F12N24O16S4 |
| Molecular Weight | 2526.63 g/mol |
| Exact Mass | 2524.74 |
| IUPAC Name | 4-[[4-tert-butyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
| SMILES | CC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)cc1.O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3CCCCC3)cc2)cc1 |
| InChI | InChI=1S/C32H31F3N4O5S.C32H29F3N4O5S.C30H27F3N8O3S.C28H25F3N8O3S/c2*33-32(34,35)44-25-14-15-27-26(18-25)37-30(45-27)38-31(43)39(24-12-10-22(11-13-24)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(42)36-17-16-28(40)41;31-30(32,33)44-23-14-15-25-24(16-23)34-28(45-25)36-29(43)41(22-12-10-20(11-13-22)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(42)35-27-37-39-40-38-27;1-27(2,3)18-8-10-19(11-9-18)39(15-16-4-6-17(7-5-16)23(40)33-24-35-37-38-36-24)26(41)34-25-32-21-14-20(42-28(29,30)31)12-13-22(21)43-25/h6-15,18,21H,1-5,16-17,19H2,(H,36,42)(H,40,41)(H,37,38,43);4,6-15,18H,1-3,5,16-17,19H2,(H,36,42)(H,40,41)(H,37,38,43);6-16,19H,1-5,17H2,(H,34,36,43)(H2,35,37,38,39,40,42);4-14H,15H2,1-3H3,(H,32,34,41)(H2,33,35,36,37,38,40) |
| InChIKey | KKHQQDXYTCKAFG-UHFFFAOYSA-N |
| XLogP | 29.02 |
| TPSA | 517.76 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 178 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2526.63 |
| LogP ≤ 5 | 29.02 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 28 |