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

C27H32F2N4O2S — CID 138671363

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

N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671363) has the molecular formula C27H32F2N4O2S and a molecular weight of 514.64 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
• PubChem CID: 138671363
• Molecular Formula: C27H32F2N4O2S
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
• SMILES: CC1c2nc(OCC(F)F)sc2CCN1CCC1CCC(NC(=O)c2cccc3ncccc23)CC1
• InChI: InChI=1S/C27H32F2N4O2S/c1-17-25-23(36-27(32-25)35-16-24(28)29)12-15-33(17)14-11-18-7-9-19(10-8-18)31-26(34)21-4-2-6-22-20(21)5-3-13-30-22/h2-6,13,17-19,24H,7-12,14-16H2,1H3,(H,31,34)
• InChIKey: UBIFUIUXVKAWJM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671363) is N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

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

The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is CC1c2nc(OCC(F)F)sc2CCN1CCC1CCC(NC(=O)c2cccc3ncccc23)CC1.

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

The InChIKey is UBIFUIUXVKAWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2S/c1-17-25-23(36-27(32-25)35-16-24(28)29)12-15-33(17)14-11-18-7-9-19(10-8-18)31-26(34)21-4-2-6-22-20(21)5-3-13-30-22/h2-6,13,17-19,24H,7-12,14-16H2,1H3,(H,31,34).

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

N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 514.64 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).