2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide

C28H35F3N4O2S — CID 138671635

About 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide

2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide (PubChem CID 138671635) has the molecular formula C28H35F3N4O2S and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
• PubChem CID: 138671635
• Molecular Formula: C28H35F3N4O2S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.24
• IUPAC Name: 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
• SMILES: CCN1Cc2c(C(=O)NC3CCC(CCN4CCc5sc(CCC(F)(F)F)nc5C4)CC3)cccc2C1=O
• InChI: InChI=1S/C28H35F3N4O2S/c1-2-35-16-22-20(4-3-5-21(22)27(35)37)26(36)32-19-8-6-18(7-9-19)11-14-34-15-12-24-23(17-34)33-25(38-24)10-13-28(29,30)31/h3-5,18-19H,2,6-17H2,1H3,(H,32,36)
• InChIKey: AVBOEALXXMIBAR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide?

The IUPAC name of 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide (CID 138671635) is 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide.

What is the SMILES notation for 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide?

The canonical SMILES for 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide is CCN1Cc2c(C(=O)NC3CCC(CCN4CCc5sc(CCC(F)(F)F)nc5C4)CC3)cccc2C1=O.

What is the InChIKey of 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide?

The InChIKey is AVBOEALXXMIBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2S/c1-2-35-16-22-20(4-3-5-21(22)27(35)37)26(36)32-19-8-6-18(7-9-19)11-14-34-15-12-24-23(17-34)33-25(38-24)10-13-28(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-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide?

2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138671635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).