2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide

C22H19F3N2O3S — CID 46165058

IUPAC2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=O)c1csc(-c2ccc(OCc3cccc(C(F)(F)F)c3)c(OC)c2)n1
InChIInChI=1S/C22H19F3N2O3S/c1-3-9-26-20(28)17-13-31-21(27-17)15-7-8-18(19(11-15)29-2)30-12-14-5-4-6-16(10-14)22(23,24)25/h3-8,10-11,13H,1,9,12H2,2H3,(H,26,28)
InChIKeyJCNAQYILLZPUKT-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.33
Rot. Bonds8

About 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide

2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide (PubChem CID 46165058) has the molecular formula C22H19F3N2O3S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
PubChem CID46165058
Molecular FormulaC22H19F3N2O3S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
SMILESC=CCNC(=O)c1csc(-c2ccc(OCc3cccc(C(F)(F)F)c3)c(OC)c2)n1
InChIInChI=1S/C22H19F3N2O3S/c1-3-9-26-20(28)17-13-31-21(27-17)15-7-8-18(19(11-15)29-2)30-12-14-5-4-6-16(10-14)22(23,24)25/h3-8,10-11,13H,1,9,12H2,2H3,(H,26,28)
InChIKeyJCNAQYILLZPUKT-UHFFFAOYSA-N
XLogP5.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46165052
2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46165101
2-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 46066060
N-(furan-2-ylmethyl)-2-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 46066056
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 42865930
N-benzyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 46164980
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 42865957
N-(2-fluorophenyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46165537
2-[3-[(3,4-difluorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46066607
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 46066287
2-[4-[(3,4-difluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066268
2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 42865886

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide (CID 46165058) is 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide is C=CCNC(=O)c1csc(-c2ccc(OCc3cccc(C(F)(F)F)c3)c(OC)c2)n1.
What is the InChIKey of 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The InChIKey is JCNAQYILLZPUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3S/c1-3-9-26-20(28)17-13-31-21(27-17)15-7-8-18(19(11-15)29-2)30-12-14-5-4-6-16(10-14)22(23,24)25/h3-8,10-11,13H,1,9,12H2,2H3,(H,26,28).
What are the key properties of 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46165058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).