2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide

C33H32F3N7O6S — CID 177160026

About 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide

2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide (PubChem CID 177160026) has the molecular formula C33H32F3N7O6S and a molecular weight of 711.72 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide
• PubChem CID: 177160026
• Molecular Formula: C33H32F3N7O6S
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.21
• IUPAC Name: 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide
• SMILES: C=C(CCC(F)(F)F)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ocnc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)sc21
• InChI: InChI=1S/C33H32F3N7O6S/c1-4-20-28(41-11-13-42(14-12-41)31(47)25-21(44)5-6-22-26(25)38-17-49-22)29(46)27-32(50-30(40-27)19-8-10-37-24(15-19)48-3)43(20)16-23(45)39-18(2)7-9-33(34,35)36/h5-6,8,10,15,17,44H,2,4,7,9,11-14,16H2,1,3H3,(H,39,45)
• InChIKey: PWWMGUTYRSVVDE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide (CID 177160026) is 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide is C=C(CCC(F)(F)F)NC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ocnc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)sc21.

What is the InChIKey of 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide?

The InChIKey is PWWMGUTYRSVVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O6S/c1-4-20-28(41-11-13-42(14-12-41)31(47)25-21(44)5-6-22-26(25)38-17-49-22)29(46)27-32(50-30(40-27)19-8-10-37-24(15-19)48-3)43(20)16-23(45)39-18(2)7-9-33(34,35)36/h5-6,8,10,15,17,44H,2,4,7,9,11-14,16H2,1,3H3,(H,39,45).

What are the key properties of 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide?

2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide has a molecular weight of 711.72 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-(5,5,5-trifluoropent-1-en-2-yl)acetamide is sourced from PubChem (CID 177160026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).