1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
C84H93F4N17O9S3 — CID 161164318
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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
SMILESCOCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)oc2C1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1
InChIInChI=1S/C22H25FN4O2S.C21H24FN5O2S.C21H23FN4O3.C20H21FN4O2S/c1-14-10-16(4-5-18(14)23)20-11-17(13-29-3)27(25-20)12-22(28)26-8-6-19-21(7-9-26)30-15(2)24-19;1-13-9-14(3-4-16(13)22)18-10-15(12-29-2)27(25-18)11-20(28)26-7-5-17-19(6-8-26)30-21(23)24-17;1-13-8-15(4-5-17(13)22)19-9-16(12-28-3)26(24-19)11-21(27)25-7-6-18-20(10-25)29-14(2)23-18;1-12-6-14(4-5-16(12)21)17-7-15(11-27-3)25(23-17)10-20(26)24-8-18-19(9-24)28-13(2)22-18/h4-5,10-11H,6-9,12-13H2,1-3H3;3-4,9-10H,5-8,11-12H2,1-2H3,(H2,23,24);4-5,8-9H,6-7,10-12H2,1-3H3;4-7H,8-11H2,1-3H3
InChIKeyUQIBKDJIEVYJDU-UHFFFAOYSA-N
MW1656.97 g/mol
LogP12.82
Rot. Bonds20
About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 161164318) has the molecular formula C84H93F4N17O9S3 and a molecular weight of 1656.97 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone |
|---|---|
| PubChem CID | 161164318 |
| Molecular Formula | C84H93F4N17O9S3 |
| Molecular Weight | 1656.97 g/mol |
| Exact Mass | 1655.64 |
| IUPAC Name | 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone |
| SMILES | COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)oc2C1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1 |
| InChI | InChI=1S/C22H25FN4O2S.C21H24FN5O2S.C21H23FN4O3.C20H21FN4O2S/c1-14-10-16(4-5-18(14)23)20-11-17(13-29-3)27(25-20)12-22(28)26-8-6-19-21(7-9-26)30-15(2)24-19;1-13-9-14(3-4-16(13)22)18-10-15(12-29-2)27(25-18)11-20(28)26-7-5-17-19(6-8-26)30-21(23)24-17;1-13-8-15(4-5-17(13)22)19-9-16(12-28-3)26(24-19)11-21(27)25-7-6-18-20(10-25)29-14(2)23-18;1-12-6-14(4-5-16(12)21)17-7-15(11-27-3)25(23-17)10-20(26)24-8-18-19(9-24)28-13(2)22-18/h4-5,10-11H,6-9,12-13H2,1-3H3;3-4,9-10H,5-8,11-12H2,1-2H3,(H2,23,24);4-5,8-9H,6-7,10-12H2,1-3H3;4-7H,8-11H2,1-3H3 |
| InChIKey | UQIBKDJIEVYJDU-UHFFFAOYSA-N |
| XLogP | 12.82 |
| TPSA | 280.16 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1656.97 |
| LogP ≤ 5 | 12.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 25 |
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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 161164318) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)oc2C1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(C)sc2CC1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCc2nc(N)sc2CC1.COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1Cc2nc(C)sc2C1.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is UQIBKDJIEVYJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S.C21H24FN5O2S.C21H23FN4O3.C20H21FN4O2S/c1-14-10-16(4-5-18(14)23)20-11-17(13-29-3)27(25-20)12-22(28)26-8-6-19-21(7-9-26)30-15(2)24-19;1-13-9-14(3-4-16(13)22)18-10-15(12-29-2)27(25-18)11-20(28)26-7-5-17-19(6-8-26)30-21(23)24-17;1-13-8-15(4-5-17(13)22)19-9-16(12-28-3)26(24-19)11-21(27)25-7-6-18-20(10-25)29-14(2)23-18;1-12-6-14(4-5-16(12)21)17-7-15(11-27-3)25(23-17)10-20(26)24-8-18-19(9-24)28-13(2)22-18/h4-5,10-11H,6-9,12-13H2,1-3H3;3-4,9-10H,5-8,11-12H2,1-2H3,(H2,23,24);4-5,8-9H,6-7,10-12H2,1-3H3;4-7H,8-11H2,1-3H3.
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)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 1656.97 g/mol, XLogP of 12.82, 20 rotatable bonds, 1 hydrogen bond donors, and 25 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-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)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 161164318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161164318 — identifiers, structure, computed properties (public domain)
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