2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide

C104H90F7N27O5S4 — CID 159073947

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (PubChem CID 159073947) has the molecular formula C104H90F7N27O5S4 and a molecular weight of 2059.30 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
• PubChem CID: 159073947
• Molecular Formula: C104H90F7N27O5S4
• Molecular Weight: 2059.30 g/mol
• Exact Mass: 2057.64
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-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)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3c2SCC3)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3ccsc23)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1
• InChI: InChI=1S/C26H23F2N7OS.2C26H21F2N7OS.C26H25FN6O2S/c2*27-19-5-1-17(2-6-19)24-31-25(18-3-7-20(28)8-4-18)35(32-24)15-22(36)33-10-12-34(13-11-33)26-23-21(9-14-37-23)29-16-30-26;27-19-5-1-17(2-6-19)23-31-24(18-3-7-20(28)8-4-18)35(32-23)15-22(36)33-10-12-34(13-11-33)25-21-9-14-37-26(21)30-16-29-25;1-16-14-19(8-9-20(16)27)24-30-25(18-6-4-3-5-7-18)33(31-24)15-23(35)32-12-10-21-22(11-13-32)36-26(29-21)28-17(2)34/h1-8,16H,9-15H2;2*1-9,14,16H,10-13,15H2;3-9,14H,10-13,15H2,1-2H3,(H,28,29,34)
• InChIKey: KAABDJHDCUGGHB-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 333.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.30
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?

The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (CID 159073947) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.

What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?

The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-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)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3c2SCC3)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3ccsc23)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?

The InChIKey is KAABDJHDCUGGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7OS.2C26H21F2N7OS.C26H25FN6O2S/c2*27-19-5-1-17(2-6-19)24-31-25(18-3-7-20(28)8-4-18)35(32-24)15-22(36)33-10-12-34(13-11-33)26-23-21(9-14-37-23)29-16-30-26;27-19-5-1-17(2-6-19)23-31-24(18-3-7-20(28)8-4-18)35(32-23)15-22(36)33-10-12-34(13-11-33)25-21-9-14-37-26(21)30-16-29-25;1-16-14-19(8-9-20(16)27)24-30-25(18-6-4-3-5-7-18)33(31-24)15-23(35)32-12-10-21-22(11-13-32)36-26(29-21)28-17(2)34/h1-8,16H,9-15H2;2*1-9,14,16H,10-13,15H2;3-9,14H,10-13,15H2,1-2H3,(H,28,29,34).

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide has a molecular weight of 2059.30 g/mol, XLogP of 16.27, 20 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is sourced from PubChem (CID 159073947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).