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

C35H34F3N7O6S — CID 177160152

IUPAC2-[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
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2C(C1)C2C(F)(F)F
InChIInChI=1S/C35H34F3N7O6S/c1-3-22-28(43-8-10-44(11-9-43)34(49)26-23(46)5-4-21-30(26)51-16-40-21)29(48)31-32(42-33(52-31)17-6-7-39-25(12-17)50-2)45(22)15-24(47)41-18-13-19-20(14-18)27(19)35(36,37)38/h4-7,12,16,18-20,27,46H,3,8-11,13-15H2,1-2H3,(H,41,47)
InChIKeyBCVLYLKTKNXDQB-UHFFFAOYSA-N
MW737.76 g/mol
LogP4.60
Rot. Bonds8

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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]acetamide (PubChem CID 177160152) has the molecular formula C35H34F3N7O6S and a molecular weight of 737.76 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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]acetamide.

Molecular Properties

Compound Name2-[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
PubChem CID177160152
Molecular FormulaC35H34F3N7O6S
Molecular Weight737.76 g/mol
Exact Mass737.22
IUPAC Name2-[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
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2C(C1)C2C(F)(F)F
InChIInChI=1S/C35H34F3N7O6S/c1-3-22-28(43-8-10-44(11-9-43)34(49)26-23(46)5-4-21-30(26)51-16-40-21)29(48)31-32(42-33(52-31)17-6-7-39-25(12-17)50-2)45(22)15-24(47)41-18-13-19-20(14-18)27(19)35(36,37)38/h4-7,12,16,18-20,27,46H,3,8-11,13-15H2,1-2H3,(H,41,47)
InChIKeyBCVLYLKTKNXDQB-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

[6-[[2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-5-(trifluoromethyl)pyridin-3-yl]methanol
CID 142395677
4-[[2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-4,4-difluoro-2-methylbutan-2-ol
CID 142395687
(1R)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
CID 142395786
1-[2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
CID 142396042
(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]ethanol
CID 142396132
5-fluoro-2-[(2S)-2-methylpiperazin-1-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole;tributyl(pyridin-2-yl)stannane
CID 160988868
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
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
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]oxazolo[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 176803971
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
2-[5-ethyl-6-[2-ethyl-4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
CID 177160019
2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide
CID 177160020

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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]acetamide (CID 177160152) 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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2C(C1)C2C(F)(F)F.
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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]acetamide?
The InChIKey is BCVLYLKTKNXDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O6S/c1-3-22-28(43-8-10-44(11-9-43)34(49)26-23(46)5-4-21-30(26)51-16-40-21)29(48)31-32(42-33(52-31)17-6-7-39-25(12-17)50-2)45(22)15-24(47)41-18-13-19-20(14-18)27(19)35(36,37)38/h4-7,12,16,18-20,27,46H,3,8-11,13-15H2,1-2H3,(H,41,47).
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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]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[4,5-b]pyridin-4-yl]-N-[6-(trifluoromethyl)-3-bicyclo[3.1.0]hexanyl]acetamide has a molecular weight of 737.76 g/mol, XLogP of 4.60, 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-(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 is sourced from PubChem (CID 177160152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).