2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide

C31H34F3N7O6S — CID 177160042

IUPAC2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
SMILESC=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(N3CCOCC3)sc21)C(F)(F)F
InChIInChI=1S/C31H34F3N7O6S/c1-3-20-25(38-8-10-39(11-9-38)28(45)23-21(42)5-4-19-27(23)47-17-36-19)26(44)24-29(48-30(37-24)40-12-14-46-15-13-40)41(20)16-22(43)35-7-6-18(2)31(32,33)34/h4-5,17,42H,2-3,6-16H2,1H3,(H,35,43)
InChIKeyXHUBCKBSFAYWFL-UHFFFAOYSA-N
MW689.72 g/mol
LogP3.29
Rot. Bonds9

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (PubChem CID 177160042) has the molecular formula C31H34F3N7O6S and a molecular weight of 689.72 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
PubChem CID177160042
Molecular FormulaC31H34F3N7O6S
Molecular Weight689.72 g/mol
Exact Mass689.22
IUPAC Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
SMILESC=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(N3CCOCC3)sc21)C(F)(F)F
InChIInChI=1S/C31H34F3N7O6S/c1-3-20-25(38-8-10-39(11-9-38)28(45)23-21(42)5-4-19-27(23)47-17-36-19)26(44)24-29(48-30(37-24)40-12-14-46-15-13-40)41(20)16-22(43)35-7-6-18(2)31(32,33)34/h4-5,17,42H,2-3,6-16H2,1H3,(H,35,43)
InChIKeyXHUBCKBSFAYWFL-UHFFFAOYSA-N
XLogP3.29
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.72
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide with MolForge

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Related Compounds

Morcamilast
CID 176507610
N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-benzoxazole-7-carboxamide
CID 46175537
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)-5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazole
CID 142395710
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
(1S)-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-4-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-2,2-difluoroethanol
CID 142395777
(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
2-[2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]propan-2-ol
CID 142395843
Pde4-IN-14
CID 142395866
2-(3,6-Diazabicyclo[3.1.1]heptan-3-yl)-4-(1,1-difluoropropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395896

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-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (CID 177160042) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is C=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(N3CCOCC3)sc21)C(F)(F)F.
What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
The InChIKey is XHUBCKBSFAYWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O6S/c1-3-20-25(38-8-10-39(11-9-38)28(45)23-21(42)5-4-19-27(23)47-17-36-19)26(44)24-29(48-30(37-24)40-12-14-46-15-13-40)41(20)16-22(43)35-7-6-18(2)31(32,33)34/h4-5,17,42H,2-3,6-16H2,1H3,(H,35,43).
What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide has a molecular weight of 689.72 g/mol, XLogP of 3.29, 9 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-morpholin-4-yl-7-oxo-[1,3]thiazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is sourced from PubChem (CID 177160042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).