2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone

C104H129F17N12O8S4 — CID 159029764

About 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone

2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone (PubChem CID 159029764) has the molecular formula C104H129F17N12O8S4 and a molecular weight of 2126.49 g/mol. Its IUPAC name is 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone
• PubChem CID: 159029764
• Molecular Formula: C104H129F17N12O8S4
• Molecular Weight: 2126.49 g/mol
• Exact Mass: 2124.87
• IUPAC Name: 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone
• SMILES: CC(F)(F)COc1nc2c(s1)CCN(CCC1(F)CCC(CC(=O)c3cccnc3C(F)F)CC1)CC2.CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(CC(=O)c3cccnc3C(F)F)CC1)CC2.O=C(CC1CCC(CCN2CCc3nc(OC4CC(F)(F)C4)sc3CC2)CC1)c1cccnc1C(F)F.O=C(CC1CCC(CCN2CCc3nc(OCC(F)F)sc3CC2)CC1)c1cccnc1C(F)F
• InChI: InChI=1S/C27H33F4N3O2S.C26H32F5N3O2S.C26H33F4N3O2S.C25H31F4N3O2S/c28-25(29)24-20(2-1-10-32-24)22(35)14-18-5-3-17(4-6-18)7-11-34-12-8-21-23(9-13-34)37-26(33-21)36-19-15-27(30,31)16-19;1-25(29,30)16-36-24-33-19-6-12-34(13-7-21(19)37-24)14-10-26(31)8-4-17(5-9-26)15-20(35)18-3-2-11-32-22(18)23(27)28;1-26(29,30)16-35-25-32-20-9-13-33(14-10-22(20)36-25)12-8-17-4-6-18(7-5-17)15-21(34)19-3-2-11-31-23(19)24(27)28;26-22(27)15-34-25-31-19-8-12-32(13-9-21(19)35-25)11-7-16-3-5-17(6-4-16)14-20(33)18-2-1-10-30-23(18)24(28)29/h1-2,10,17-19,25H,3-9,11-16H2;2-3,11,17,23H,4-10,12-16H2,1H3;2-3,11,17-18,24H,4-10,12-16H2,1H3;1-2,10,16-17,22,24H,3-9,11-15H2
• InChIKey: JUSSRIRFGPOWDJ-UHFFFAOYSA-N
• XLogP: 25.36
• TPSA: 221.28 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.49
LogP ≤ 5	25.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone?

The IUPAC name of 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone (CID 159029764) is 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone.

What is the SMILES notation for 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone?

The canonical SMILES for 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone is CC(F)(F)COc1nc2c(s1)CCN(CCC1(F)CCC(CC(=O)c3cccnc3C(F)F)CC1)CC2.CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(CC(=O)c3cccnc3C(F)F)CC1)CC2.O=C(CC1CCC(CCN2CCc3nc(OC4CC(F)(F)C4)sc3CC2)CC1)c1cccnc1C(F)F.O=C(CC1CCC(CCN2CCc3nc(OCC(F)F)sc3CC2)CC1)c1cccnc1C(F)F.

What is the InChIKey of 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone?

The InChIKey is JUSSRIRFGPOWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N3O2S.C26H32F5N3O2S.C26H33F4N3O2S.C25H31F4N3O2S/c28-25(29)24-20(2-1-10-32-24)22(35)14-18-5-3-17(4-6-18)7-11-34-12-8-21-23(9-13-34)37-26(33-21)36-19-15-27(30,31)16-19;1-25(29,30)16-36-24-33-19-6-12-34(13-7-21(19)37-24)14-10-26(31)8-4-17(5-9-26)15-20(35)18-3-2-11-32-22(18)23(27)28;1-26(29,30)16-35-25-32-20-9-13-33(14-10-22(20)36-25)12-8-17-4-6-18(7-5-17)15-21(34)19-3-2-11-31-23(19)24(27)28;26-22(27)15-34-25-31-19-8-12-32(13-9-21(19)35-25)11-7-16-3-5-17(6-4-16)14-20(33)18-2-1-10-30-23(18)24(28)29/h1-2,10,17-19,25H,3-9,11-16H2;2-3,11,17,23H,4-10,12-16H2,1H3;2-3,11,17-18,24H,4-10,12-16H2,1H3;1-2,10,16-17,22,24H,3-9,11-15H2.

What are the key properties of 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone?

2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone has a molecular weight of 2126.49 g/mol, XLogP of 25.36, 39 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;2-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1-[2-(difluoromethyl)-3-pyridinyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]ethanone;1-[2-(difluoromethyl)-3-pyridinyl]-2-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]ethanone is sourced from PubChem (CID 159029764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).