4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide

C26H27F3N4O3S — CID 89011952

IUPAC4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
SMILESC=C(COc1ccccc1)N(Cc1cccc(C(F)(F)F)c1C)c1nc(N2CCOCC2)sc1C(N)=O
InChIInChI=1S/C26H27F3N4O3S/c1-17(16-36-20-8-4-3-5-9-20)33(15-19-7-6-10-21(18(19)2)26(27,28)29)24-22(23(30)34)37-25(31-24)32-11-13-35-14-12-32/h3-10H,1,11-16H2,2H3,(H2,30,34)
InChIKeyPSACWRZTZFRRHC-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.01
Rot. Bonds9

About 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide

4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide (PubChem CID 89011952) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
PubChem CID89011952
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
SMILESC=C(COc1ccccc1)N(Cc1cccc(C(F)(F)F)c1C)c1nc(N2CCOCC2)sc1C(N)=O
InChIInChI=1S/C26H27F3N4O3S/c1-17(16-36-20-8-4-3-5-9-20)33(15-19-7-6-10-21(18(19)2)26(27,28)29)24-22(23(30)34)37-25(31-24)32-11-13-35-14-12-32/h3-10H,1,11-16H2,2H3,(H2,30,34)
InChIKeyPSACWRZTZFRRHC-UHFFFAOYSA-N
XLogP5.01
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide (CID 89011952) is 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide is C=C(COc1ccccc1)N(Cc1cccc(C(F)(F)F)c1C)c1nc(N2CCOCC2)sc1C(N)=O.
What is the InChIKey of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
The InChIKey is PSACWRZTZFRRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-17(16-36-20-8-4-3-5-9-20)33(15-19-7-6-10-21(18(19)2)26(27,28)29)24-22(23(30)34)37-25(31-24)32-11-13-35-14-12-32/h3-10H,1,11-16H2,2H3,(H2,30,34).
What are the key properties of 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide?
4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl-(3-phenoxyprop-1-en-2-yl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89011952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).