2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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

C34H38F3N7O6S — CID 177160166

About 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-(1-acetyl-3,6-dihydro-2H-pyridin-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 177160166) has the molecular formula C34H38F3N7O6S and a molecular weight of 729.78 g/mol. Its IUPAC name is 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-(1-acetyl-3,6-dihydro-2H-pyridin-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: 177160166
• Molecular Formula: C34H38F3N7O6S
• Molecular Weight: 729.78 g/mol
• Exact Mass: 729.26
• IUPAC Name: 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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=CCN(C(C)=O)CC3)nc21)C(F)(F)F
• InChI: InChI=1S/C34H38F3N7O6S/c1-4-23-27(42-12-14-43(15-13-42)33(49)26-28(47)22-8-16-50-24(22)17-39-26)29(48)30-31(40-32(51-30)21-6-10-41(11-7-21)20(3)45)44(23)18-25(46)38-9-5-19(2)34(35,36)37/h6,17,47H,2,4-5,7-16,18H2,1,3H3,(H,38,46)
• InChIKey: KIWBKKVZYYYNEZ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 150.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	3.28
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-(1-acetyl-3,6-dihydro-2H-pyridin-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-(1-acetyl-3,6-dihydro-2H-pyridin-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 177160166) is 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-(1-acetyl-3,6-dihydro-2H-pyridin-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-(1-acetyl-3,6-dihydro-2H-pyridin-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=CCN(C(C)=O)CC3)nc21)C(F)(F)F.

What is the InChIKey of 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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 KIWBKKVZYYYNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O6S/c1-4-23-27(42-12-14-43(15-13-42)33(49)26-28(47)22-8-16-50-24(22)17-39-26)29(48)30-31(40-32(51-30)21-6-10-41(11-7-21)20(3)45)44(23)18-25(46)38-9-5-19(2)34(35,36)37/h6,17,47H,2,4-5,7-16,18H2,1,3H3,(H,38,46).

What are the key properties of 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-(1-acetyl-3,6-dihydro-2H-pyridin-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 729.78 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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 177160166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).