1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
C105H93F7N20O7S2 — CID 158499934
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1cc(-c2cn(CC(=O)N3CCN(c4cc(F)ccn4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F.Cc1cc(-c2cn(CC(=O)N3CCN(c4ccccn4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F.Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4C3)c(-c3ccccc3)n2)ccc1F
InChIInChI=1S/C27H22F3N5O2.C27H23F2N5O2.C27H26FN5O2S.C24H22FN5OS/c1-17-12-19(4-7-22(17)30)23-14-34(27(32-23)18-2-5-20(28)6-3-18)15-25(36)33-10-11-35(26(37)16-33)24-13-21(29)8-9-31-24;1-18-14-20(7-10-22(18)29)23-15-33(27(31-23)19-5-8-21(28)9-6-19)16-25(35)32-12-13-34(26(36)17-32)24-4-2-3-11-30-24;1-17-14-20(8-9-21(17)28)23-15-33(26(30-23)19-6-4-3-5-7-19)16-25(35)32-12-10-22-24(11-13-32)36-27(31-22)29-18(2)34;1-15-11-17(7-8-18(15)25)20-12-30(23(27-20)16-5-3-2-4-6-16)14-22(31)29-10-9-19-21(13-29)32-24(26)28-19/h2-9,12-14H,10-11,15-16H2,1H3;2-11,14-15H,12-13,16-17H2,1H3;3-9,14-15H,10-13,16H2,1-2H3,(H,29,31,34);2-8,11-12H,9-10,13-14H2,1H3,(H2,26,28)
InChIKeyHJTMSCAPOFOYKX-UHFFFAOYSA-N
MW1944.15 g/mol
LogP17.28
Rot. Bonds19
About 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (PubChem CID 158499934) has the molecular formula C105H93F7N20O7S2 and a molecular weight of 1944.15 g/mol. Its IUPAC name is 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.
Molecular Properties
| Compound Name | 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide |
|---|---|
| PubChem CID | 158499934 |
| Molecular Formula | C105H93F7N20O7S2 |
| Molecular Weight | 1944.15 g/mol |
| Exact Mass | 1942.69 |
| IUPAC Name | 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide |
| SMILES | CC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1cc(-c2cn(CC(=O)N3CCN(c4cc(F)ccn4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F.Cc1cc(-c2cn(CC(=O)N3CCN(c4ccccn4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F.Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4C3)c(-c3ccccc3)n2)ccc1F |
| InChI | InChI=1S/C27H22F3N5O2.C27H23F2N5O2.C27H26FN5O2S.C24H22FN5OS/c1-17-12-19(4-7-22(17)30)23-14-34(27(32-23)18-2-5-20(28)6-3-18)15-25(36)33-10-11-35(26(37)16-33)24-13-21(29)8-9-31-24;1-18-14-20(7-10-22(18)29)23-15-33(27(31-23)19-5-8-21(28)9-6-19)16-25(35)32-12-13-34(26(36)17-32)24-4-2-3-11-30-24;1-17-14-20(8-9-21(17)28)23-15-33(26(30-23)19-6-4-3-5-7-19)16-25(35)32-12-10-22-24(11-13-32)36-27(31-22)29-18(2)34;1-15-11-17(7-8-18(15)25)20-12-30(23(27-20)16-5-3-2-4-6-16)14-22(31)29-10-9-19-21(13-29)32-24(26)28-19/h2-9,12-14H,10-11,15-16H2,1H3;2-11,14-15H,12-13,16-17H2,1H3;3-9,14-15H,10-13,16H2,1-2H3,(H,29,31,34);2-8,11-12H,9-10,13-14H2,1H3,(H2,26,28) |
| InChIKey | HJTMSCAPOFOYKX-UHFFFAOYSA-N |
| XLogP | 17.28 |
| TPSA | 299.82 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1944.15 |
| LogP ≤ 5 | 17.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The IUPAC name of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (CID 158499934) is 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.
What is the SMILES notation for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The canonical SMILES for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is CC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.Cc1cc(-c2cn(CC(=O)N3CCN(c4cc(F)ccn4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F.Cc1cc(-c2cn(CC(=O)N3CCN(c4ccccn4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F.Cc1cc(-c2cn(CC(=O)N3CCc4nc(N)sc4C3)c(-c3ccccc3)n2)ccc1F.
What is the InChIKey of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The InChIKey is HJTMSCAPOFOYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2.C27H23F2N5O2.C27H26FN5O2S.C24H22FN5OS/c1-17-12-19(4-7-22(17)30)23-14-34(27(32-23)18-2-5-20(28)6-3-18)15-25(36)33-10-11-35(26(37)16-33)24-13-21(29)8-9-31-24;1-18-14-20(7-10-22(18)29)23-15-33(27(31-23)19-5-8-21(28)9-6-19)16-25(35)32-12-13-34(26(36)17-32)24-4-2-3-11-30-24;1-17-14-20(8-9-21(17)28)23-15-33(26(30-23)19-6-4-3-5-7-19)16-25(35)32-12-10-22-24(11-13-32)36-27(31-22)29-18(2)34;1-15-11-17(7-8-18(15)25)20-12-30(23(27-20)16-5-3-2-4-6-16)14-22(31)29-10-9-19-21(13-29)32-24(26)28-19/h2-9,12-14H,10-11,15-16H2,1H3;2-11,14-15H,12-13,16-17H2,1H3;3-9,14-15H,10-13,16H2,1-2H3,(H,29,31,34);2-8,11-12H,9-10,13-14H2,1H3,(H2,26,28).
What are the key properties of 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide has a molecular weight of 1944.15 g/mol, XLogP of 17.28, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;4-[2-[4-(4-fluoro-3-methylphenyl)-2-(4-fluorophenyl)imidazol-1-yl]acetyl]-1-pyridin-2-ylpiperazin-2-one;N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is sourced from PubChem (CID 158499934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158499934 — identifiers, structure, computed properties (public domain)
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