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

C27H25F3N4O2S — CID 1032218

IUPAC2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1
InChIInChI=1S/C27H25F3N4O2S/c1-36-23-9-7-19(8-10-23)15-34(16-20-4-2-6-22(12-20)27(28,29)30)17-25-33-24(18-37-25)26(35)32-14-21-5-3-11-31-13-21/h2-13,18H,14-17H2,1H3,(H,32,35)
InChIKeyVACYDPWYWXSXFT-UHFFFAOYSA-N
MW526.58 g/mol
LogP5.70
Rot. Bonds10

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

2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 1032218) has the molecular formula C27H25F3N4O2S and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID1032218
Molecular FormulaC27H25F3N4O2S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Name2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1
InChIInChI=1S/C27H25F3N4O2S/c1-36-23-9-7-19(8-10-23)15-34(16-20-4-2-6-22(12-20)27(28,29)30)17-25-33-24(18-37-25)26(35)32-14-21-5-3-11-31-13-21/h2-13,18H,14-17H2,1H3,(H,32,35)
InChIKeyVACYDPWYWXSXFT-UHFFFAOYSA-N
XLogP5.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
N-[2-(dimethylamino)ethyl]-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3324168
N-butan-2-yl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3336535
N-(3,4-dimethylphenyl)-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3473159
N-(2-methoxyethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779208
N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 5079466
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
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-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 42777949
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-ethoxy-1,3-thiazole-4-carboxamide
CID 4142143
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 1032218) is 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is COc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCc3cccnc3)cs2)cc1.
What is the InChIKey of 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VACYDPWYWXSXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2S/c1-36-23-9-7-19(8-10-23)15-34(16-20-4-2-6-22(12-20)27(28,29)30)17-25-33-24(18-37-25)26(35)32-14-21-5-3-11-31-13-21/h2-13,18H,14-17H2,1H3,(H,32,35).
What are the key properties of 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1032218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).