N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide

C29H28F3N3O2S — CID 3473159

IUPACN-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)cc1
InChIInChI=1S/C29H28F3N3O2S/c1-19-7-10-24(13-20(19)2)33-28(36)26-18-38-27(34-26)17-35(15-21-8-11-25(37-3)12-9-21)16-22-5-4-6-23(14-22)29(30,31)32/h4-14,18H,15-17H2,1-3H3,(H,33,36)
InChIKeyOKYYACRICRDYAS-UHFFFAOYSA-N
MW539.62 g/mol
LogP7.24
Rot. Bonds9

About N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3473159) has the molecular formula C29H28F3N3O2S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID3473159
Molecular FormulaC29H28F3N3O2S
Molecular Weight539.62 g/mol
Exact Mass539.19
IUPAC NameN-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)cc1
InChIInChI=1S/C29H28F3N3O2S/c1-19-7-10-24(13-20(19)2)33-28(36)26-18-38-27(34-26)17-35(15-21-8-11-25(37-3)12-9-21)16-22-5-4-6-23(14-22)29(30,31)32/h4-14,18H,15-17H2,1-3H3,(H,33,36)
InChIKeyOKYYACRICRDYAS-UHFFFAOYSA-N
XLogP7.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324168
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
N-butan-2-yl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3336535
N-(2-methoxyethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779208
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032218
2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777949
N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 5079466
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 3565984
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethoxy-1,3-thiazole-4-carboxamide
CID 4142143
2-[[[2-[3-[[4-[[1,3-benzodioxol-5-ylmethyl-[[4-[(3,4-dimethylphenyl)carbamoyl]-1,3-thiazol-2-yl]methyl]amino]methyl]-3-methoxyphenoxy]methyl]-4-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-5-methylphenyl]-1,3-benzodioxol-5-yl]methyl-[(4-chlorophenyl)methyl]amino]methyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 123682682
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4095088
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 3473159) is N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide is COc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)Nc3ccc(C)c(C)c3)cs2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OKYYACRICRDYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2S/c1-19-7-10-24(13-20(19)2)33-28(36)26-18-38-27(34-26)17-35(15-21-8-11-25(37-3)12-9-21)16-22-5-4-6-23(14-22)29(30,31)32/h4-14,18H,15-17H2,1-3H3,(H,33,36).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3473159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).