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

C35H34F3N7O6S — CID 176803950

IUPACN-[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
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CCNC(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C35H34F3N7O6S/c1-3-21-25(43-10-12-44(13-11-43)31(48)24-22(46)5-4-20-27(24)51-18-41-20)26(47)28-29(42-30(52-28)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)
InChIKeyOKVXYVKJBXHISR-UHFFFAOYSA-N
MW737.76 g/mol
LogP4.75
Rot. Bonds9

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[4,5-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[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 176803950) 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[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[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
PubChem CID176803950
Molecular FormulaC35H34F3N7O6S
Molecular Weight737.76 g/mol
Exact Mass737.22
IUPAC NameN-[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
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2sc(-c3ccnc(OC)c3)nc2n1CCNC(=O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C35H34F3N7O6S/c1-3-21-25(43-10-12-44(13-11-43)31(48)24-22(46)5-4-20-27(24)51-18-41-20)26(47)28-29(42-30(52-28)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)
InChIKeyOKVXYVKJBXHISR-UHFFFAOYSA-N
XLogP4.75
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
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 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 with MolForge

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Related Compounds

2-[5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176253895
2-[2-amino-6-ethyl-5-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-3-[(2-methoxy-4-pyridinyl)diazenyl]-4-oxo-1-pyridinyl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176509590
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 176509714
Morcamilast
CID 176507610
2-(3,9-Diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 142395674
[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
2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxy-1,3-benzoxazole
CID 142395727
Tert-butyl 3-[4-[5-(hydroxymethyl)-3-(trifluoromethyl)pyridin-2-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395731
2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoro-3-pyridin-3-ylprop-2-enoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395741
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoro-N-(2-hydroxyethyl)acetamide
CID 142395764
(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

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[4,5-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[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide (CID 176803950) 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[4,5-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[4,5-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[4,5-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)c2sc(-c3ccnc(OC)c3)nc2n1CCNC(=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[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is OKVXYVKJBXHISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O6S/c1-3-21-25(43-10-12-44(13-11-43)31(48)24-22(46)5-4-20-27(24)51-18-41-20)26(47)28-29(42-30(52-28)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[4,5-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[4,5-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[4,5-b]pyridin-4-yl]ethyl]-3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 176803950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).