1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one

C24H33F2N3O5S — CID 158619207

About 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one

1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one (PubChem CID 158619207) has the molecular formula C24H33F2N3O5S and a molecular weight of 513.61 g/mol. Its IUPAC name is 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one
• PubChem CID: 158619207
• Molecular Formula: C24H33F2N3O5S
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.21
• IUPAC Name: 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one
• SMILES: COc1cc(CC(=O)CC2CCC(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)OC2)on1
• InChI: InChI=1S/C24H33F2N3O5S/c1-24(25,26)15-33-23-27-20-6-9-29(10-7-21(20)35-23)8-5-18-4-3-16(14-32-18)11-17(30)12-19-13-22(31-2)28-34-19/h13,16,18H,3-12,14-15H2,1-2H3
• InChIKey: ADFMTZIUIMIESW-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 86.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one?

The IUPAC name of 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one (CID 158619207) is 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one.

What is the SMILES notation for 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one?

The canonical SMILES for 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one is COc1cc(CC(=O)CC2CCC(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)OC2)on1.

What is the InChIKey of 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one?

The InChIKey is ADFMTZIUIMIESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O5S/c1-24(25,26)15-33-23-27-20-6-9-29(10-7-21(20)35-23)8-5-18-4-3-16(14-32-18)11-17(30)12-19-13-22(31-2)28-34-19/h13,16,18H,3-12,14-15H2,1-2H3.

What are the key properties of 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one?

1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one has a molecular weight of 513.61 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-2-one is sourced from PubChem (CID 158619207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).