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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

C35H34F3N7O6S — CID 177160220

IUPAC2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ocnc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C1)C(C(F)(F)F)C2
InChIInChI=1S/C35H34F3N7O6S/c1-3-21-28(43-8-10-44(11-9-43)33(49)26-22(46)4-5-23-27(26)40-17-51-23)29(48)30-31(41-32(52-30)18-6-7-39-25(12-18)50-2)45(21)16-24(47)42-34-13-19(14-34)20(15-34)35(36,37)38/h4-7,12,17,19-20,46H,3,8-11,13-16H2,1-2H3,(H,42,47)
InChIKeyJPHWVUNLICBJFI-UHFFFAOYSA-N
MW737.76 g/mol
LogP4.75
Rot. Bonds8

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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (PubChem CID 177160220) has the molecular formula C35H34F3N7O6S and a molecular weight of 737.76 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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
PubChem CID177160220
Molecular FormulaC35H34F3N7O6S
Molecular Weight737.76 g/mol
Exact Mass737.22
IUPAC Name2-[5-ethyl-6-[4-(5-hydroxy-1,3-benzoxazole-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ocnc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C1)C(C(F)(F)F)C2
InChIInChI=1S/C35H34F3N7O6S/c1-3-21-28(43-8-10-44(11-9-43)33(49)26-22(46)4-5-23-27(26)40-17-51-23)29(48)30-31(41-32(52-30)18-6-7-39-25(12-18)50-2)45(21)16-24(47)42-34-13-19(14-34)20(15-34)35(36,37)38/h4-7,12,17,19-20,46H,3,8-11,13-16H2,1-2H3,(H,42,47)
InChIKeyJPHWVUNLICBJFI-UHFFFAOYSA-N
XLogP4.75
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.76
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide with MolForge

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Related Compounds

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[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803950
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
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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]acetamide
CID 177160152
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[4,5-b]pyridin-4-yl]-N-(6-fluorohex-1-en-2-yl)acetamide
CID 177160283
2-[6-[4-(1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-hex-1-en-2-ylacetamide
CID 177160199
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[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
CID 177160273

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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (CID 177160220) 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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ocnc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C1)C(C(F)(F)F)C2.
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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?
The InChIKey is JPHWVUNLICBJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O6S/c1-3-21-28(43-8-10-44(11-9-43)33(49)26-22(46)4-5-23-27(26)40-17-51-23)29(48)30-31(41-32(52-30)18-6-7-39-25(12-18)50-2)45(21)16-24(47)42-34-13-19(14-34)20(15-34)35(36,37)38/h4-7,12,17,19-20,46H,3,8-11,13-16H2,1-2H3,(H,42,47).
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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide has a molecular weight of 737.76 g/mol, XLogP of 4.75, 8 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[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is sourced from PubChem (CID 177160220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).