2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide

C23H20FN3O2S — CID 42829358

IUPAC2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1coc(CN(Cc2ccccc2)Cc2cccs2)n1
InChIInChI=1S/C23H20FN3O2S/c24-18-8-10-19(11-9-18)25-23(28)21-16-29-22(26-21)15-27(14-20-7-4-12-30-20)13-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H,25,28)
InChIKeyMCPFWEFJJYNSGN-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.33
Rot. Bonds8

About 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide

2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 42829358) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID42829358
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1coc(CN(Cc2ccccc2)Cc2cccs2)n1
InChIInChI=1S/C23H20FN3O2S/c24-18-8-10-19(11-9-18)25-23(28)21-16-29-22(26-21)15-27(14-20-7-4-12-30-20)13-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H,25,28)
InChIKeyMCPFWEFJJYNSGN-UHFFFAOYSA-N
XLogP5.33
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42681143
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000249
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829552
2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46149195
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
N-benzyl-2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000381
2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 42834489
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 46000364
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42831475
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000365
2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 42829401
5-[(dibenzylamino)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52560599

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (CID 42829358) is 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(F)cc1)c1coc(CN(Cc2ccccc2)Cc2cccs2)n1.
What is the InChIKey of 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MCPFWEFJJYNSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-18-8-10-19(11-9-18)25-23(28)21-16-29-22(26-21)15-27(14-20-7-4-12-30-20)13-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H,25,28).
What are the key properties of 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42829358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).