1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone
C101H83F9N24O6S — CID 158799020
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-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC1CN(c2ccccn2)CCN1C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.N#Cc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2=O)c1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(F)ccn2)C(=O)C1
InChIInChI=1S/C27H20F2N6O2.C26H24F2N6O.C25H19F3N6O2.C23H20F2N6OS/c28-21-8-4-19(5-9-21)26-31-27(20-6-10-22(29)11-7-20)35(32-26)17-24(36)33-12-13-34(25(37)16-33)23-3-1-2-18(14-23)15-30;1-18-16-32(23-4-2-3-13-29-23)14-15-33(18)24(35)17-34-26(20-7-11-22(28)12-8-20)30-25(31-34)19-5-9-21(27)10-6-19;26-18-5-1-16(2-6-18)24-30-25(17-3-7-19(27)8-4-17)34(31-24)15-22(35)32-11-12-33(23(36)14-32)21-13-20(28)9-10-29-21;24-16-5-1-14(2-6-16)21-28-22(15-3-7-17(25)8-4-15)31(29-21)13-20(32)30-11-9-18-19(10-12-30)33-23(26)27-18/h1-11,14H,12-13,16-17H2;2-13,18H,14-17H2,1H3;1-10,13H,11-12,14-15H2;1-8H,9-13H2,(H2,26,27)
InChIKeyITFXIEACKDXGJG-UHFFFAOYSA-N
MW1931.99 g/mol
LogP14.52
Rot. Bonds19
About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 158799020) has the molecular formula C101H83F9N24O6S and a molecular weight of 1931.99 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone.
Molecular Properties
| Compound Name | 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone |
|---|---|
| PubChem CID | 158799020 |
| Molecular Formula | C101H83F9N24O6S |
| Molecular Weight | 1931.99 g/mol |
| Exact Mass | 1930.65 |
| IUPAC Name | 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone |
| SMILES | CC1CN(c2ccccn2)CCN1C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.N#Cc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2=O)c1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(F)ccn2)C(=O)C1 |
| InChI | InChI=1S/C27H20F2N6O2.C26H24F2N6O.C25H19F3N6O2.C23H20F2N6OS/c28-21-8-4-19(5-9-21)26-31-27(20-6-10-22(29)11-7-20)35(32-26)17-24(36)33-12-13-34(25(37)16-33)23-3-1-2-18(14-23)15-30;1-18-16-32(23-4-2-3-13-29-23)14-15-33(18)24(35)17-34-26(20-7-11-22(28)12-8-20)30-25(31-34)19-5-9-21(27)10-6-19;26-18-5-1-16(2-6-18)24-30-25(17-3-7-19(27)8-4-17)34(31-24)15-22(35)32-11-12-33(23(36)14-32)21-13-20(28)9-10-29-21;24-16-5-1-14(2-6-16)21-28-22(15-3-7-17(25)8-4-15)31(29-21)13-20(32)30-11-9-18-19(10-12-30)33-23(26)27-18/h1-11,14H,12-13,16-17H2;2-13,18H,14-17H2,1H3;1-10,13H,11-12,14-15H2;1-8H,9-13H2,(H2,26,27) |
| InChIKey | ITFXIEACKDXGJG-UHFFFAOYSA-N |
| XLogP | 14.52 |
| TPSA | 336.42 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1931.99 |
| LogP ≤ 5 | 14.52 |
| 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-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 158799020) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-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-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone is CC1CN(c2ccccn2)CCN1C(=O)Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1.N#Cc1cccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2=O)c1.Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2cc(F)ccn2)C(=O)C1.
What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ITFXIEACKDXGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O2.C26H24F2N6O.C25H19F3N6O2.C23H20F2N6OS/c28-21-8-4-19(5-9-21)26-31-27(20-6-10-22(29)11-7-20)35(32-26)17-24(36)33-12-13-34(25(37)16-33)23-3-1-2-18(14-23)15-30;1-18-16-32(23-4-2-3-13-29-23)14-15-33(18)24(35)17-34-26(20-7-11-22(28)12-8-20)30-25(31-34)19-5-9-21(27)10-6-19;26-18-5-1-16(2-6-18)24-30-25(17-3-7-19(27)8-4-17)34(31-24)15-22(35)32-11-12-33(23(36)14-32)21-13-20(28)9-10-29-21;24-16-5-1-14(2-6-16)21-28-22(15-3-7-17(25)8-4-15)31(29-21)13-20(32)30-11-9-18-19(10-12-30)33-23(26)27-18/h1-11,14H,12-13,16-17H2;2-13,18H,14-17H2,1H3;1-10,13H,11-12,14-15H2;1-8H,9-13H2,(H2,26,27).
What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone?
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1931.99 g/mol, XLogP of 14.52, 19 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-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone;4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-1-(4-fluoro-2-pyridinyl)piperazin-2-one;3-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-2-oxopiperazin-1-yl]benzonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 158799020), 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 158799020 — 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.