2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone

C106H101F8N21O5S3 — CID 159376118

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone (PubChem CID 159376118) has the molecular formula C106H101F8N21O5S3 and a molecular weight of 1997.30 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone
• PubChem CID: 159376118
• Molecular Formula: C106H101F8N21O5S3
• Molecular Weight: 1997.30 g/mol
• Exact Mass: 1995.73
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone
• SMILES: CCc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.Cc1cn2c(n1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2nc(C3CCCCC3)sc2CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2nc(C3CCOCC3)sc2CC1
• InChI: InChI=1S/C29H29F2N5OS.C28H27F2N5O2S.C25H23F2N5OS.C24H22F2N6O/c30-22-10-6-19(7-11-22)27-33-28(20-8-12-23(31)13-9-20)36(34-27)18-26(37)35-16-14-24-25(15-17-35)38-29(32-24)21-4-2-1-3-5-21;29-21-5-1-18(2-6-21)26-32-27(19-3-7-22(30)8-4-19)35(33-26)17-25(36)34-13-9-23-24(10-14-34)38-28(31-23)20-11-15-37-16-12-20;1-2-22-28-20-11-13-31(14-12-21(20)34-22)23(33)15-32-25(17-5-9-19(27)10-6-17)29-24(30-32)16-3-7-18(26)8-4-16;1-16-14-31-13-12-30(11-10-21(31)27-16)22(33)15-32-24(18-4-8-20(26)9-5-18)28-23(29-32)17-2-6-19(25)7-3-17/h6-13,21H,1-5,14-18H2;1-8,20H,9-17H2;3-10H,2,11-15H2,1H3;2-9,14H,10-13,15H2,1H3
• InChIKey: LKIKEYXZNWBYMP-UHFFFAOYSA-N
• XLogP: 18.91
• TPSA: 269.80 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.30
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone?

The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone (CID 159376118) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone is CCc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.Cc1cn2c(n1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2nc(C3CCCCC3)sc2CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2nc(C3CCOCC3)sc2CC1.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone?

The InChIKey is LKIKEYXZNWBYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5OS.C28H27F2N5O2S.C25H23F2N5OS.C24H22F2N6O/c30-22-10-6-19(7-11-22)27-33-28(20-8-12-23(31)13-9-20)36(34-27)18-26(37)35-16-14-24-25(15-17-35)38-29(32-24)21-4-2-1-3-5-21;29-21-5-1-18(2-6-21)26-32-27(19-3-7-22(30)8-4-19)35(33-26)17-25(36)34-13-9-23-24(10-14-34)38-28(31-23)20-11-15-37-16-12-20;1-2-22-28-20-11-13-31(14-12-21(20)34-22)23(33)15-32-25(17-5-9-19(27)10-6-17)29-24(30-32)16-3-7-18(26)8-4-16;1-16-14-31-13-12-30(11-10-21(31)27-16)22(33)15-32-24(18-4-8-20(26)9-5-18)28-23(29-32)17-2-6-19(25)7-3-17/h6-13,21H,1-5,14-18H2;1-8,20H,9-17H2;3-10H,2,11-15H2,1H3;2-9,14H,10-13,15H2,1H3.

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone?

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone has a molecular weight of 1997.30 g/mol, XLogP of 18.91, 19 rotatable bonds, 0 hydrogen bond donors, and 25 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-(2-cyclohexyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(oxan-4-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethanone is sourced from PubChem (CID 159376118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).