2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone

C105H101F8N23O4S4 — CID 160802896

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-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-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 160802896) has the molecular formula C105H101F8N23O4S4 and a molecular weight of 2029.37 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-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-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone
• PubChem CID: 160802896
• Molecular Formula: C105H101F8N23O4S4
• Molecular Weight: 2029.37 g/mol
• Exact Mass: 2027.72
• IUPAC Name: 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-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.CN(C)c1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2nc(N3CCCC3)sc2CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2nc(N3CCCCC3)sc2CC1
• InChI: InChI=1S/C28H28F2N6OS.C27H26F2N6OS.C25H24F2N6OS.C25H23F2N5OS/c29-21-8-4-19(5-9-21)26-32-27(20-6-10-22(30)11-7-20)36(33-26)18-25(37)34-16-12-23-24(13-17-34)38-28(31-23)35-14-2-1-3-15-35;28-20-7-3-18(4-8-20)25-31-26(19-5-9-21(29)10-6-19)35(32-25)17-24(36)33-15-11-22-23(12-16-33)37-27(30-22)34-13-1-2-14-34;1-31(2)25-28-20-11-13-32(14-12-21(20)35-25)22(34)15-33-24(17-5-9-19(27)10-6-17)29-23(30-33)16-3-7-18(26)8-4-16;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/h4-11H,1-3,12-18H2;3-10H,1-2,11-17H2;3-10H,11-15H2,1-2H3;3-10H,2,11-15H2,1H3
• InChIKey: SDHVXSBADSIROS-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 265.36 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.37
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-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-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone (CID 160802896) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-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-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-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-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-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.CN(C)c1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2nc(N3CCCC3)sc2CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCc2nc(N3CCCCC3)sc2CC1.

What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone?

The InChIKey is SDHVXSBADSIROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6OS.C27H26F2N6OS.C25H24F2N6OS.C25H23F2N5OS/c29-21-8-4-19(5-9-21)26-32-27(20-6-10-22(30)11-7-20)36(33-26)18-25(37)34-16-12-23-24(13-17-34)38-28(31-23)35-14-2-1-3-15-35;28-20-7-3-18(4-8-20)25-31-26(19-5-9-21(29)10-6-19)35(32-25)17-24(36)33-15-11-22-23(12-16-33)37-27(30-22)34-13-1-2-14-34;1-31(2)25-28-20-11-13-32(14-12-21(20)35-25)22(34)15-33-24(17-5-9-19(27)10-6-17)29-23(30-33)16-3-7-18(26)8-4-16;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/h4-11H,1-3,12-18H2;3-10H,1-2,11-17H2;3-10H,11-15H2,1-2H3;3-10H,2,11-15H2,1H3.

What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[2-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-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-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 2029.37 g/mol, XLogP of 18.12, 20 rotatable bonds, 0 hydrogen bond donors, and 27 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-(dimethylamino)-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-piperidin-1-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-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 160802896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).