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

C26H31F3N4O3S — CID 138671431

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

2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide (PubChem CID 138671431) has the molecular formula C26H31F3N4O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
• PubChem CID: 138671431
• Molecular Formula: C26H31F3N4O3S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
• SMILES: CN1Cc2c(C(=O)NC3CCC(CCN4CCc5sc(OCC(F)(F)F)nc5C4)CC3)cccc2C1=O
• InChI: InChI=1S/C26H31F3N4O3S/c1-32-13-20-18(3-2-4-19(20)24(32)35)23(34)30-17-7-5-16(6-8-17)9-11-33-12-10-22-21(14-33)31-25(37-22)36-15-26(27,28)29/h2-4,16-17H,5-15H2,1H3,(H,30,34)
• InChIKey: JMFUJUHOBGECJQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	4.41
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)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide?

The IUPAC name of 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide (CID 138671431) is 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-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-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide?

The canonical SMILES for 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)NC3CCC(CCN4CCc5sc(OCC(F)(F)F)nc5C4)CC3)cccc2C1=O.

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

The InChIKey is JMFUJUHOBGECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3S/c1-32-13-20-18(3-2-4-19(20)24(32)35)23(34)30-17-7-5-16(6-8-17)9-11-33-12-10-22-21(14-33)31-25(37-22)36-15-26(27,28)29/h2-4,16-17H,5-15H2,1H3,(H,30,34).

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

2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 4.41, 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)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138671431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).