2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C26H23FN2O3S — CID 5019013

IUPAC2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C26H23FN2O3S/c27-22-10-6-19(7-11-22)14-29(16-25-28-24(18-33-25)26(30)31)15-20-8-12-23(13-9-20)32-17-21-4-2-1-3-5-21/h1-13,18H,14-17H2,(H,30,31)
InChIKeyFJHCCMXOUBGCHC-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.76
Rot. Bonds10

About 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 5019013) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID5019013
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C26H23FN2O3S/c27-22-10-6-19(7-11-22)14-29(16-25-28-24(18-33-25)26(30)31)15-20-8-12-23(13-9-20)32-17-21-4-2-1-3-5-21/h1-13,18H,14-17H2,(H,30,31)
InChIKeyFJHCCMXOUBGCHC-UHFFFAOYSA-N
XLogP5.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 2763565
2-Fluoro-N-({2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-N-(2-methylpropyl)benzamide
CID 46009267
4-fluoro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 168271789
3-fluoro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 168274263
Ethyl 2-({[(4-fluorophenyl)methyl]({[4-(pyridin-3-ylmethoxy)phenyl]methyl})amino}methyl)-1,3-thiazole-4-carboxylate
CID 57384853
2-({[(4-Fluorophenyl) methyl]({[4-(pyridin-3-ylmethoxy)phenyl]methyl})amino}methyl)-1,3-thiazole-4-carboxylic acid
CID 57384854
2-[[(3-Fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 57384856
2-[[(4-Fluorophenyl)methyl-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 57385092
N-benzyl-2-(2-fluoro-4-methoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 46066862
[2-(2-Fluoro-4-phenylmethoxyphenyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 46066894
[2-(4-Ethoxy-2-fluorophenyl)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 46066909
[2-(2-Fluoro-4-propoxyphenyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 46067140

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 5019013) is 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FJHCCMXOUBGCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c27-22-10-6-19(7-11-22)14-29(16-25-28-24(18-33-25)26(30)31)15-20-8-12-23(13-9-20)32-17-21-4-2-1-3-5-21/h1-13,18H,14-17H2,(H,30,31).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 5019013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).