(1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone
C123H154N32O13S15 — CID 158021211
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone
SMILESCNS(=O)(=O)c1ccc2nc(NC[C@@H](O)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCCC(C)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(S(=O)(=O)N5CCC6(CCC6)C5)cc4s3)[C@@H]2O)nc1.CSc1cnc(NC[C@@H](O)CNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(NC[C@@H](O)CNc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)nc1.CSc1cnc(N[C@@H](C)C[C@H](C)Nc2nc3ccc(C(=O)N(C)C)cc3s2)nc1
InChIInChI=1S/C26H32N4O3S3.C26H32N4OS2.C20H26N6OS2.C18H22N6O2S2.C17H22N6O3S3.C16H20N6O3S3/c1-34-19-14-27-23(28-15-19)11-17-3-4-18(25(17)31)12-24-29-21-6-5-20(13-22(21)35-24)36(32,33)30-10-9-26(16-30)7-2-8-26;1-17-4-3-9-30(16-17)26(31)20-7-8-22-23(13-20)33-25(29-22)12-19-6-5-18(10-19)11-24-27-14-21(32-2)15-28-24;1-12(23-19-21-10-15(28-5)11-22-19)8-13(2)24-20-25-16-7-6-14(9-17(16)29-20)18(27)26(3)4;1-24(2)16(26)11-4-5-14-15(6-11)28-18(23-14)22-8-12(25)7-19-17-20-9-13(27-3)10-21-17;1-23(2)29(25,26)13-4-5-14-15(6-13)28-17(22-14)21-8-11(24)7-18-16-19-9-12(27-3)10-20-16;1-17-28(24,25)12-3-4-13-14(5-12)27-16(22-13)21-7-10(23)6-18-15-19-8-11(26-2)9-20-15/h5-6,13-15,17-18,25,31H,2-4,7-12,16H2,1H3;7-8,13-15,17-19H,3-6,9-12,16H2,1-2H3;6-7,9-13H,8H2,1-5H3,(H,24,25)(H,21,22,23);4-6,9-10,12,25H,7-8H2,1-3H3,(H,22,23)(H,19,20,21);4-6,9-11,24H,7-8H2,1-3H3,(H,21,22)(H,18,19,20);3-5,8-10,17,23H,6-7H2,1-2H3,(H,21,22)(H,18,19,20)/t17-,18-,25-;17?,18-,19-;12-,13-;12-;11-;10-/m100110/s1
InChIKeyFGBUCDWDQCOTBP-RDYPMZCESA-N
MW2769.80 g/mol
LogP20.57
Rot. Bonds47
About (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone
(1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone (PubChem CID 158021211) has the molecular formula C123H154N32O13S15 and a molecular weight of 2769.80 g/mol. Its IUPAC name is (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone.
Molecular Properties
| Compound Name | (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone |
|---|---|
| PubChem CID | 158021211 |
| Molecular Formula | C123H154N32O13S15 |
| Molecular Weight | 2769.80 g/mol |
| Exact Mass | 2766.82 |
| IUPAC Name | (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone |
| SMILES | CNS(=O)(=O)c1ccc2nc(NC[C@@H](O)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCCC(C)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(S(=O)(=O)N5CCC6(CCC6)C5)cc4s3)[C@@H]2O)nc1.CSc1cnc(NC[C@@H](O)CNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(NC[C@@H](O)CNc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)nc1.CSc1cnc(N[C@@H](C)C[C@H](C)Nc2nc3ccc(C(=O)N(C)C)cc3s2)nc1 |
| InChI | InChI=1S/C26H32N4O3S3.C26H32N4OS2.C20H26N6OS2.C18H22N6O2S2.C17H22N6O3S3.C16H20N6O3S3/c1-34-19-14-27-23(28-15-19)11-17-3-4-18(25(17)31)12-24-29-21-6-5-20(13-22(21)35-24)36(32,33)30-10-9-26(16-30)7-2-8-26;1-17-4-3-9-30(16-17)26(31)20-7-8-22-23(13-20)33-25(29-22)12-19-6-5-18(10-19)11-24-27-14-21(32-2)15-28-24;1-12(23-19-21-10-15(28-5)11-22-19)8-13(2)24-20-25-16-7-6-14(9-17(16)29-20)18(27)26(3)4;1-24(2)16(26)11-4-5-14-15(6-11)28-18(23-14)22-8-12(25)7-19-17-20-9-13(27-3)10-21-17;1-23(2)29(25,26)13-4-5-14-15(6-13)28-17(22-14)21-8-11(24)7-18-16-19-9-12(27-3)10-20-16;1-17-28(24,25)12-3-4-13-14(5-12)27-16(22-13)21-7-10(23)6-18-15-19-8-11(26-2)9-20-15/h5-6,13-15,17-18,25,31H,2-4,7-12,16H2,1H3;7-8,13-15,17-19H,3-6,9-12,16H2,1-2H3;6-7,9-13H,8H2,1-5H3,(H,24,25)(H,21,22,23);4-6,9-10,12,25H,7-8H2,1-3H3,(H,22,23)(H,19,20,21);4-6,9-11,24H,7-8H2,1-3H3,(H,21,22)(H,18,19,20);3-5,8-10,17,23H,6-7H2,1-2H3,(H,21,22)(H,18,19,20)/t17-,18-,25-;17?,18-,19-;12-,13-;12-;11-;10-/m100110/s1 |
| InChIKey | FGBUCDWDQCOTBP-RDYPMZCESA-N |
| XLogP | 20.57 |
| TPSA | 591.04 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 183 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2769.80 |
| LogP ≤ 5 | 20.57 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 51 |
Frequently Asked Questions
What is the IUPAC name of (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone (CID 158021211) is (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone is CNS(=O)(=O)c1ccc2nc(NC[C@@H](O)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCCC(C)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(S(=O)(=O)N5CCC6(CCC6)C5)cc4s3)[C@@H]2O)nc1.CSc1cnc(NC[C@@H](O)CNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(NC[C@@H](O)CNc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)nc1.CSc1cnc(N[C@@H](C)C[C@H](C)Nc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.
What is the InChIKey of (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is FGBUCDWDQCOTBP-RDYPMZCESA-N. The full InChI is InChI=1S/C26H32N4O3S3.C26H32N4OS2.C20H26N6OS2.C18H22N6O2S2.C17H22N6O3S3.C16H20N6O3S3/c1-34-19-14-27-23(28-15-19)11-17-3-4-18(25(17)31)12-24-29-21-6-5-20(13-22(21)35-24)36(32,33)30-10-9-26(16-30)7-2-8-26;1-17-4-3-9-30(16-17)26(31)20-7-8-22-23(13-20)33-25(29-22)12-19-6-5-18(10-19)11-24-27-14-21(32-2)15-28-24;1-12(23-19-21-10-15(28-5)11-22-19)8-13(2)24-20-25-16-7-6-14(9-17(16)29-20)18(27)26(3)4;1-24(2)16(26)11-4-5-14-15(6-11)28-18(23-14)22-8-12(25)7-19-17-20-9-13(27-3)10-21-17;1-23(2)29(25,26)13-4-5-14-15(6-13)28-17(22-14)21-8-11(24)7-18-16-19-9-12(27-3)10-20-16;1-17-28(24,25)12-3-4-13-14(5-12)27-16(22-13)21-7-10(23)6-18-15-19-8-11(26-2)9-20-15/h5-6,13-15,17-18,25,31H,2-4,7-12,16H2,1H3;7-8,13-15,17-19H,3-6,9-12,16H2,1-2H3;6-7,9-13H,8H2,1-5H3,(H,24,25)(H,21,22,23);4-6,9-10,12,25H,7-8H2,1-3H3,(H,22,23)(H,19,20,21);4-6,9-11,24H,7-8H2,1-3H3,(H,21,22)(H,18,19,20);3-5,8-10,17,23H,6-7H2,1-2H3,(H,21,22)(H,18,19,20)/t17-,18-,25-;17?,18-,19-;12-,13-;12-;11-;10-/m100110/s1.
What are the key properties of (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone?
(1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 2769.80 g/mol, XLogP of 20.57, 47 rotatable bonds, 13 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-[[6-(6-azaspiro[3.4]octan-6-ylsulfonyl)-1,3-benzothiazol-2-yl]methyl]-5-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentan-1-ol;N,N-dimethyl-2-[[(2S,4S)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]pentan-2-yl]amino]-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;2-[[(2R)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-sulfonamide;2-[[(2S)-2-hydroxy-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-methyl-1,3-benzothiazole-6-sulfonamide;(3-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 158021211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158021211 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.