N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide

C27H33F3N4O3S — CID 147029221

About N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide

N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (PubChem CID 147029221) has the molecular formula C27H33F3N4O3S and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
• PubChem CID: 147029221
• Molecular Formula: C27H33F3N4O3S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
• SMILES: CN1Cc2c(C(=O)NC3CCC(F)(CCN4CCc5nc(OCC(F)F)sc5CC4)CC3)cccc2C1=O
• InChI: InChI=1S/C27H33F3N4O3S/c1-33-15-20-18(3-2-4-19(20)25(33)36)24(35)31-17-5-9-27(30,10-6-17)11-14-34-12-7-21-22(8-13-34)38-26(32-21)37-16-23(28)29/h2-4,17,23H,5-16H2,1H3,(H,31,35)
• InChIKey: AXGNSCJOHWKGNC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?

The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (CID 147029221) is N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.

What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?

The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)NC3CCC(F)(CCN4CCc5nc(OCC(F)F)sc5CC4)CC3)cccc2C1=O.

What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?

The InChIKey is AXGNSCJOHWKGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3S/c1-33-15-20-18(3-2-4-19(20)25(33)36)24(35)31-17-5-9-27(30,10-6-17)11-14-34-12-7-21-22(8-13-34)38-26(32-21)37-16-23(28)29/h2-4,17,23H,5-16H2,1H3,(H,31,35).

What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?

N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide is sourced from PubChem (CID 147029221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).