N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide

C35H34F3N7O6S — CID 176803932

About N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide

N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 176803932) has the molecular formula C35H34F3N7O6S and a molecular weight of 737.76 g/mol. Its IUPAC name is N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 176803932
• Molecular Formula: C35H34F3N7O6S
• Molecular Weight: 737.76 g/mol
• Exact Mass: 737.22
• IUPAC Name: N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)sc2n1CCNC(=O)C12CC(C(F)(F)F)(C1)C2
• InChI: InChI=1S/C35H34F3N7O6S/c1-3-21-26(43-10-12-44(13-11-43)30(48)24-22(46)5-4-20-28(24)51-18-41-20)27(47)25-31(52-29(42-25)19-6-7-39-23(14-19)50-2)45(21)9-8-40-32(49)33-15-34(16-33,17-33)35(36,37)38/h4-7,14,18,46H,3,8-13,15-17H2,1-2H3,(H,40,49)
• InChIKey: RUARBBJSUAXGBD-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.76
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide (CID 176803932) is N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)sc2n1CCNC(=O)C12CC(C(F)(F)F)(C1)C2.

What is the InChIKey of N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is RUARBBJSUAXGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O6S/c1-3-21-26(43-10-12-44(13-11-43)30(48)24-22(46)5-4-20-28(24)51-18-41-20)27(47)25-31(52-29(42-25)19-6-7-39-23(14-19)50-2)45(21)9-8-40-32(49)33-15-34(16-33,17-33)35(36,37)38/h4-7,14,18,46H,3,8-13,15-17H2,1-2H3,(H,40,49).

What are the key properties of N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide?

N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 737.76 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 176803932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).