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

C28H34F2N4O3S — CID 138672083

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

N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide (PubChem CID 138672083) has the molecular formula C28H34F2N4O3S and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide
• PubChem CID: 138672083
• Molecular Formula: C28H34F2N4O3S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide
• SMILES: Cn1ccc2c(C(=O)NC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)cccc2c1=O
• InChI: InChI=1S/C28H34F2N4O3S/c1-28(29,30)17-37-27-32-23-16-34(15-12-24(23)38-27)14-10-18-6-8-19(9-7-18)31-25(35)21-4-3-5-22-20(21)11-13-33(2)26(22)36/h3-5,11,13,18-19H,6-10,12,14-17H2,1-2H3,(H,31,35)
• InChIKey: BVCCYDFGXLDTIH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide (CID 138672083) is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide.

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

The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide is Cn1ccc2c(C(=O)NC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)cccc2c1=O.

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

The InChIKey is BVCCYDFGXLDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O3S/c1-28(29,30)17-37-27-32-23-16-34(15-12-24(23)38-27)14-10-18-6-8-19(9-7-18)31-25(35)21-4-3-5-22-20(21)11-13-33(2)26(22)36/h3-5,11,13,18-19H,6-10,12,14-17H2,1-2H3,(H,31,35).

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

N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide has a molecular weight of 544.67 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 138672083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).