N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide

C22H24F3N3O2S — CID 42831907

IUPACN-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCCN(C)C(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2sccc2C)n1
InChIInChI=1S/C22H24F3N3O2S/c1-4-27(3)21(29)18-14-30-20(26-18)13-28(12-19-15(2)8-9-31-19)11-16-6-5-7-17(10-16)22(23,24)25/h5-10,14H,4,11-13H2,1-3H3
InChIKeyUCAYPSYVFWPISW-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.36
Rot. Bonds8

About N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42831907) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID42831907
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC NameN-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCCN(C)C(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2sccc2C)n1
InChIInChI=1S/C22H24F3N3O2S/c1-4-27(3)21(29)18-14-30-20(26-18)13-28(12-19-15(2)8-9-31-19)11-16-6-5-7-17(10-16)22(23,24)25/h5-10,14H,4,11-13H2,1-3H3
InChIKeyUCAYPSYVFWPISW-UHFFFAOYSA-N
XLogP5.36
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2,3-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
CID 42682097
N-ethyl-2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42833102
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829552
2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155436
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42682095
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 46146138
[2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42833103
N-ethyl-2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 46000276

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 42831907) is N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide is CCN(C)C(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2sccc2C)n1.
What is the InChIKey of N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is UCAYPSYVFWPISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-4-27(3)21(29)18-14-30-20(26-18)13-28(12-19-15(2)8-9-31-19)11-16-6-5-7-17(10-16)22(23,24)25/h5-10,14H,4,11-13H2,1-3H3.
What are the key properties of N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-[[(3-methylthiophen-2-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42831907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).