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

C27H33F3N4O4S — CID 138671257

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

2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide (PubChem CID 138671257) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide
• PubChem CID: 138671257
• Molecular Formula: C27H33F3N4O4S
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide
• SMILES: CCN1Cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cccc2C1=O
• InChI: InChI=1S/C27H33F3N4O4S/c1-2-34-14-21-19(4-3-5-20(21)25(34)36)24(35)31-17-6-7-18(37-15-17)8-11-33-12-9-22-23(10-13-33)39-26(32-22)38-16-27(28,29)30/h3-5,17-18H,2,6-16H2,1H3,(H,31,35)/t17-,18+/m0/s1
• InChIKey: ICMUGTCDUMVHSO-ZWKOTPCHSA-N
• XLogP: 3.83
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide (CID 138671257) is 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide.

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

The canonical SMILES for 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide is CCN1Cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cccc2C1=O.

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

The InChIKey is ICMUGTCDUMVHSO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H33F3N4O4S/c1-2-34-14-21-19(4-3-5-20(21)25(34)36)24(35)31-17-6-7-18(37-15-17)8-11-33-12-9-22-23(10-13-33)39-26(32-22)38-16-27(28,29)30/h3-5,17-18H,2,6-16H2,1H3,(H,31,35)/t17-,18+/m0/s1.

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

2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138671257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).