2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C35H36FN7O6S — CID 177160015

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 177160015) has the molecular formula C35H36FN7O6S and a molecular weight of 701.78 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 177160015
• Molecular Formula: C35H36FN7O6S
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.24
• IUPAC Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)sc2n1CC(=O)NC12CC(CCF)(C1)C2
• InChI: InChI=1S/C35H36FN7O6S/c1-3-22-28(41-10-12-42(13-11-41)32(47)26-23(44)5-4-21-30(26)49-19-38-21)29(46)27-33(50-31(39-27)20-6-9-37-25(14-20)48-2)43(22)15-24(45)40-35-16-34(17-35,18-35)7-8-36/h4-6,9,14,19,44H,3,7-8,10-13,15-18H2,1-2H3,(H,40,45)
• InChIKey: GKBHINICJKKNFF-UHFFFAOYSA-N
• XLogP: 4.30
• 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	701.78
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 177160015) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)sc2n1CC(=O)NC12CC(CCF)(C1)C2.

What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is GKBHINICJKKNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O6S/c1-3-22-28(41-10-12-42(13-11-41)32(47)26-23(44)5-4-21-30(26)49-19-38-21)29(46)27-33(50-31(39-27)20-6-9-37-25(14-20)48-2)43(22)15-24(45)40-35-16-34(17-35,18-35)7-8-36/h4-6,9,14,19,44H,3,7-8,10-13,15-18H2,1-2H3,(H,40,45).

What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 701.78 g/mol, XLogP of 4.30, 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-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(2-fluoroethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 177160015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).