1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone

C26H25N3O2S — CID 118067488

IUPAC1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(CN(Cc2ccncc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C26H25N3O2S/c1-20(30)25-19-32-26(28-25)17-29(16-22-11-13-27-14-12-22)15-21-7-9-24(10-8-21)31-18-23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3
InChIKeyVWCMKZDDANJHCO-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.52
Rot. Bonds10

About 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone

1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 118067488) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID118067488
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(CN(Cc2ccncc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C26H25N3O2S/c1-20(30)25-19-32-26(28-25)17-29(16-22-11-13-27-14-12-22)15-21-7-9-24(10-8-21)31-18-23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3
InChIKeyVWCMKZDDANJHCO-UHFFFAOYSA-N
XLogP5.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5061135
N-butyl-2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42665364
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803
1-[2-[[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;1-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone;2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid;1-[2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 158964723
2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4047993
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42779177
N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 5079466
2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 42665314
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
1-[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067610
N-[(4-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 141339180

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone (CID 118067488) is 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(CN(Cc2ccncc2)Cc2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is VWCMKZDDANJHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-20(30)25-19-32-26(28-25)17-29(16-22-11-13-27-14-12-22)15-21-7-9-24(10-8-21)31-18-23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3.
What are the key properties of 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone?
1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 443.57 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 118067488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).