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-(trifluoromethyl)but-3-enyl]acetamide

C32H35F3N6O6S — CID 177160151

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-(trifluoromethyl)but-3-enyl]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-(trifluoromethyl)but-3-enyl]acetamide (PubChem CID 177160151) has the molecular formula C32H35F3N6O6S and a molecular weight of 688.73 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-(trifluoromethyl)but-3-enyl]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-(trifluoromethyl)but-3-enyl]acetamide
• PubChem CID: 177160151
• Molecular Formula: C32H35F3N6O6S
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.23
• 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-(trifluoromethyl)but-3-enyl]acetamide
• SMILES: C=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2sc(C3=CCOCC3)nc21)C(F)(F)F
• InChI: InChI=1S/C32H35F3N6O6S/c1-3-21-25(39-9-11-40(12-10-39)31(45)24-26(43)20-7-15-47-22(20)16-37-24)27(44)28-29(38-30(48-28)19-5-13-46-14-6-19)41(21)17-23(42)36-8-4-18(2)32(33,34)35/h5,16,43H,2-4,6-15,17H2,1H3,(H,36,42)
• InChIKey: DNYPOEUXPYKTFT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-(trifluoromethyl)but-3-enyl]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-(trifluoromethyl)but-3-enyl]acetamide (CID 177160151) 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-(trifluoromethyl)but-3-enyl]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-(trifluoromethyl)but-3-enyl]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-(trifluoromethyl)but-3-enyl]acetamide is C=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2sc(C3=CCOCC3)nc21)C(F)(F)F.

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-(trifluoromethyl)but-3-enyl]acetamide?

The InChIKey is DNYPOEUXPYKTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O6S/c1-3-21-25(39-9-11-40(12-10-39)31(45)24-26(43)20-7-15-47-22(20)16-37-24)27(44)28-29(38-30(48-28)19-5-13-46-14-6-19)41(21)17-23(42)36-8-4-18(2)32(33,34)35/h5,16,43H,2-4,6-15,17H2,1H3,(H,36,42).

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-(trifluoromethyl)but-3-enyl]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-(trifluoromethyl)but-3-enyl]acetamide has a molecular weight of 688.73 g/mol, XLogP of 3.45, 9 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-(trifluoromethyl)but-3-enyl]acetamide is sourced from PubChem (CID 177160151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).