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

C27H33F3N4O3S — CID 138671149

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

2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide (PubChem CID 138671149) has the molecular formula C27H33F3N4O3S and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
• PubChem CID: 138671149
• Molecular Formula: C27H33F3N4O3S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
• SMILES: CN1Cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)cccc2C1=O
• InChI: InChI=1S/C27H33F3N4O3S/c1-33-15-21-19(3-2-4-20(21)25(33)36)24(35)31-18-7-5-17(6-8-18)9-12-34-13-10-22-23(11-14-34)38-26(32-22)37-16-27(28,29)30/h2-4,17-18H,5-16H2,1H3,(H,31,35)
• InChIKey: VICLMFFSPFEHLO-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide (CID 138671149) is 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide.

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

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

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

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

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

2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138671149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).