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

C28H34F2N4O3S — CID 155791940

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

N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (PubChem CID 155791940) has the molecular formula C28H34F2N4O3S and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
• PubChem CID: 155791940
• Molecular Formula: C28H34F2N4O3S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
• SMILES: CN1Cc2c(C(=O)NC3CCC(CCN4CCc5sc(OC6CC(F)(F)C6)nc5C4)CC3)cccc2C1=O
• InChI: InChI=1S/C28H34F2N4O3S/c1-33-15-22-20(3-2-4-21(22)26(33)36)25(35)31-18-7-5-17(6-8-18)9-11-34-12-10-24-23(16-34)32-27(38-24)37-19-13-28(29,30)14-19/h2-4,17-19H,5-16H2,1H3,(H,31,35)
• InChIKey: IDWJNGMFAPCILL-UHFFFAOYSA-N
• XLogP: 4.64
• 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	544.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (CID 155791940) is N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.

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

The canonical SMILES for N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)NC3CCC(CCN4CCc5sc(OC6CC(F)(F)C6)nc5C4)CC3)cccc2C1=O.

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

The InChIKey is IDWJNGMFAPCILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O3S/c1-33-15-22-20(3-2-4-21(22)26(33)36)25(35)31-18-7-5-17(6-8-18)9-11-34-12-10-24-23(16-34)32-27(38-24)37-19-13-28(29,30)14-19/h2-4,17-19H,5-16H2,1H3,(H,31,35).

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

N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide has a molecular weight of 544.67 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide is sourced from PubChem (CID 155791940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).