1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
C102H93Cl3F5N17O5S3 — CID 158470986
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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCc1cc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1Cl.Cc1nc2c(o1)CN(C(=O)Cc1nc(-c3ccc(Cl)c(C)c3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(Cl)c(C)c3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)c(C)c3)cn1-c1ccc(F)cc1)CC2
InChIInChI=1S/C26H24ClFN4OS.C26H24F2N4OS.C25H23ClFN5OS.C25H22ClFN4O2/c1-16-13-18(3-8-21(16)27)23-15-32(20-6-4-19(28)5-7-20)25(30-23)14-26(33)31-11-9-22-24(10-12-31)34-17(2)29-22;1-16-13-18(3-8-21(16)28)23-15-32(20-6-4-19(27)5-7-20)25(30-23)14-26(33)31-11-9-22-24(10-12-31)34-17(2)29-22;1-15-12-16(2-7-19(15)26)21-14-32(18-5-3-17(27)4-6-18)23(29-21)13-24(33)31-10-8-20-22(9-11-31)34-25(28)30-20;1-15-11-17(3-8-20(15)26)22-13-31(19-6-4-18(27)5-7-19)24(29-22)12-25(32)30-10-9-21-23(14-30)33-16(2)28-21/h2*3-8,13,15H,9-12,14H2,1-2H3;2-7,12,14H,8-11,13H2,1H3,(H2,28,30);3-8,11,13H,9-10,12,14H2,1-2H3
InChIKeyHGIPBYOQNULROZ-UHFFFAOYSA-N
MW1934.53 g/mol
LogP20.55
Rot. Bonds16
About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 158470986) has the molecular formula C102H93Cl3F5N17O5S3 and a molecular weight of 1934.53 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone |
|---|---|
| PubChem CID | 158470986 |
| Molecular Formula | C102H93Cl3F5N17O5S3 |
| Molecular Weight | 1934.53 g/mol |
| Exact Mass | 1931.57 |
| IUPAC Name | 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone |
| SMILES | Cc1cc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1Cl.Cc1nc2c(o1)CN(C(=O)Cc1nc(-c3ccc(Cl)c(C)c3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(Cl)c(C)c3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)c(C)c3)cn1-c1ccc(F)cc1)CC2 |
| InChI | InChI=1S/C26H24ClFN4OS.C26H24F2N4OS.C25H23ClFN5OS.C25H22ClFN4O2/c1-16-13-18(3-8-21(16)27)23-15-32(20-6-4-19(28)5-7-20)25(30-23)14-26(33)31-11-9-22-24(10-12-31)34-17(2)29-22;1-16-13-18(3-8-21(16)28)23-15-32(20-6-4-19(27)5-7-20)25(30-23)14-26(33)31-11-9-22-24(10-12-31)34-17(2)29-22;1-15-12-16(2-7-19(15)26)21-14-32(18-5-3-17(27)4-6-18)23(29-21)13-24(33)31-10-8-20-22(9-11-31)34-25(28)30-20;1-15-11-17(3-8-20(15)26)22-13-31(19-6-4-18(27)5-7-19)24(29-22)12-25(32)30-10-9-21-23(14-30)33-16(2)28-21/h2*3-8,13,15H,9-12,14H2,1-2H3;2-7,12,14H,8-11,13H2,1H3,(H2,28,30);3-8,11,13H,9-10,12,14H2,1-2H3 |
| InChIKey | HGIPBYOQNULROZ-UHFFFAOYSA-N |
| XLogP | 20.55 |
| TPSA | 243.24 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1934.53 |
| LogP ≤ 5 | 20.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 158470986) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is Cc1cc(-c2cn(-c3ccc(F)cc3)c(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1Cl.Cc1nc2c(o1)CN(C(=O)Cc1nc(-c3ccc(Cl)c(C)c3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(Cl)c(C)c3)cn1-c1ccc(F)cc1)CC2.Cc1nc2c(s1)CCN(C(=O)Cc1nc(-c3ccc(F)c(C)c3)cn1-c1ccc(F)cc1)CC2.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is HGIPBYOQNULROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4OS.C26H24F2N4OS.C25H23ClFN5OS.C25H22ClFN4O2/c1-16-13-18(3-8-21(16)27)23-15-32(20-6-4-19(28)5-7-20)25(30-23)14-26(33)31-11-9-22-24(10-12-31)34-17(2)29-22;1-16-13-18(3-8-21(16)28)23-15-32(20-6-4-19(27)5-7-20)25(30-23)14-26(33)31-11-9-22-24(10-12-31)34-17(2)29-22;1-15-12-16(2-7-19(15)26)21-14-32(18-5-3-17(27)4-6-18)23(29-21)13-24(33)31-10-8-20-22(9-11-31)34-25(28)30-20;1-15-11-17(3-8-20(15)26)22-13-31(19-6-4-18(27)5-7-19)24(29-22)12-25(32)30-10-9-21-23(14-30)33-16(2)28-21/h2*3-8,13,15H,9-12,14H2,1-2H3;2-7,12,14H,8-11,13H2,1H3,(H2,28,30);3-8,11,13H,9-10,12,14H2,1-2H3.
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 1934.53 g/mol, XLogP of 20.55, 16 rotatable bonds, 1 hydrogen bond donors, and 21 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-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[4-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 158470986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158470986 — identifiers, structure, computed properties (public domain)
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