2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide

C33H37FN6O6S — CID 177160017

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide (PubChem CID 177160017) has the molecular formula C33H37FN6O6S and a molecular weight of 664.76 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide
• PubChem CID: 177160017
• Molecular Formula: C33H37FN6O6S
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.25
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2sc(C3=CCOCC3)nc2n1CC(=O)NC12CC(F)C(C1)C2
• InChI: InChI=1S/C33H37FN6O6S/c1-2-22-26(38-6-8-39(9-7-38)32(44)25-27(42)20-5-12-46-23(20)16-35-25)28(43)29-30(36-31(47-29)18-3-10-45-11-4-18)40(22)17-24(41)37-33-13-19(14-33)21(34)15-33/h3,16,19,21,42H,2,4-15,17H2,1H3,(H,37,41)
• InChIKey: HDWBNHMUZGWVPE-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide (CID 177160017) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2sc(C3=CCOCC3)nc2n1CC(=O)NC12CC(F)C(C1)C2.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide?

The InChIKey is HDWBNHMUZGWVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O6S/c1-2-22-26(38-6-8-39(9-7-38)32(44)25-27(42)20-5-12-46-23(20)16-35-25)28(43)29-30(36-31(47-29)18-3-10-45-11-4-18)40(22)17-24(41)37-33-13-19(14-33)21(34)15-33/h3,16,19,21,42H,2,4-15,17H2,1H3,(H,37,41).

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide has a molecular weight of 664.76 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-fluoro-1-bicyclo[2.1.1]hexanyl)acetamide is sourced from PubChem (CID 177160017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).