2-ethyl-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

C28H35F3N4O3S — CID 138670365

About 2-ethyl-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-ethyl-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 138670365) has the molecular formula C28H35F3N4O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-ethyl-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-ethyl-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: 138670365
• Molecular Formula: C28H35F3N4O3S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-ethyl-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: CCN1Cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)cccc2C1=O
• InChI: InChI=1S/C28H35F3N4O3S/c1-2-35-16-22-20(4-3-5-21(22)26(35)37)25(36)32-19-8-6-18(7-9-19)10-13-34-14-11-23-24(12-15-34)39-27(33-23)38-17-28(29,30)31/h3-5,18-19H,2,6-17H2,1H3,(H,32,36)
• InChIKey: NUYYQFHALVFEDE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-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-ethyl-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 138670365) is 2-ethyl-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-ethyl-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-ethyl-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 CCN1Cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)cccc2C1=O.

What is the InChIKey of 2-ethyl-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 NUYYQFHALVFEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O3S/c1-2-35-16-22-20(4-3-5-21(22)26(35)37)25(36)32-19-8-6-18(7-9-19)10-13-34-14-11-23-24(12-15-34)39-27(33-23)38-17-28(29,30)31/h3-5,18-19H,2,6-17H2,1H3,(H,32,36).

What are the key properties of 2-ethyl-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-ethyl-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 564.67 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-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 138670365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).