1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
C88H94F4N18O4S4 — CID 158859093
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F
InChIInChI=1S/C25H24FN5OS.C22H25FN4OS.C21H24FN5OS.C20H21FN4OS/c1-16-13-18(7-8-19(16)26)21-14-22(17-5-3-2-4-6-17)31(29-21)15-24(32)30-11-9-20-23(10-12-30)33-25(27)28-20;1-4-17-12-20(16-5-6-18(23)14(2)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19;1-3-15-11-18(14-4-5-16(22)13(2)10-14)25-27(15)12-20(28)26-8-6-17-19(7-9-26)29-21(23)24-17;1-4-15-8-17(14-5-6-16(21)12(2)7-14)23-25(15)11-20(26)24-9-18-19(10-24)27-13(3)22-18/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28);5-6,11-12H,4,7-10,13H2,1-3H3;4-5,10-11H,3,6-9,12H2,1-2H3,(H2,23,24);5-8H,4,9-11H2,1-3H3
InChIKeyJAKVMYJGZVEMPB-UHFFFAOYSA-N
MW1672.10 g/mol
LogP15.38
Rot. Bonds16
About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 158859093) has the molecular formula C88H94F4N18O4S4 and a molecular weight of 1672.10 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.
Molecular Properties
| Compound Name | 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone |
|---|---|
| PubChem CID | 158859093 |
| Molecular Formula | C88H94F4N18O4S4 |
| Molecular Weight | 1672.10 g/mol |
| Exact Mass | 1670.65 |
| IUPAC Name | 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone |
| SMILES | CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F |
| InChI | InChI=1S/C25H24FN5OS.C22H25FN4OS.C21H24FN5OS.C20H21FN4OS/c1-16-13-18(7-8-19(16)26)21-14-22(17-5-3-2-4-6-17)31(29-21)15-24(32)30-11-9-20-23(10-12-30)33-25(27)28-20;1-4-17-12-20(16-5-6-18(23)14(2)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19;1-3-15-11-18(14-4-5-16(22)13(2)10-14)25-27(15)12-20(28)26-8-6-17-19(7-9-26)29-21(23)24-17;1-4-15-8-17(14-5-6-16(21)12(2)7-14)23-25(15)11-20(26)24-9-18-19(10-24)27-13(3)22-18/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28);5-6,11-12H,4,7-10,13H2,1-3H3;4-5,10-11H,3,6-9,12H2,1-2H3,(H2,23,24);5-8H,4,9-11H2,1-3H3 |
| InChIKey | JAKVMYJGZVEMPB-UHFFFAOYSA-N |
| XLogP | 15.38 |
| TPSA | 256.12 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1672.10 |
| LogP ≤ 5 | 15.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 158859093) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.Cc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is JAKVMYJGZVEMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS.C22H25FN4OS.C21H24FN5OS.C20H21FN4OS/c1-16-13-18(7-8-19(16)26)21-14-22(17-5-3-2-4-6-17)31(29-21)15-24(32)30-11-9-20-23(10-12-30)33-25(27)28-20;1-4-17-12-20(16-5-6-18(23)14(2)11-16)25-27(17)13-22(28)26-9-7-19-21(8-10-26)29-15(3)24-19;1-3-15-11-18(14-4-5-16(22)13(2)10-14)25-27(15)12-20(28)26-8-6-17-19(7-9-26)29-21(23)24-17;1-4-15-8-17(14-5-6-16(21)12(2)7-14)23-25(15)11-20(26)24-9-18-19(10-24)27-13(3)22-18/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28);5-6,11-12H,4,7-10,13H2,1-3H3;4-5,10-11H,3,6-9,12H2,1-2H3,(H2,23,24);5-8H,4,9-11H2,1-3H3.
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1672.10 g/mol, XLogP of 15.38, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 158859093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158859093 — identifiers, structure, computed properties (public domain)
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