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

C27H28N4O4 — CID 42833572

IUPAC2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NCc3cccnc3)co2)c(OC)c1
InChIInChI=1S/C27H28N4O4/c1-33-23-11-10-22(25(13-23)34-2)17-31(16-20-7-4-3-5-8-20)18-26-30-24(19-35-26)27(32)29-15-21-9-6-12-28-14-21/h3-14,19H,15-18H2,1-2H3,(H,29,32)
InChIKeyQBBRCROLQDLSML-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.22
Rot. Bonds11

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

2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42833572) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID42833572
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NCc3cccnc3)co2)c(OC)c1
InChIInChI=1S/C27H28N4O4/c1-33-23-11-10-22(25(13-23)34-2)17-31(16-20-7-4-3-5-8-20)18-26-30-24(19-35-26)27(32)29-15-21-9-6-12-28-14-21/h3-14,19H,15-18H2,1-2H3,(H,29,32)
InChIKeyQBBRCROLQDLSML-UHFFFAOYSA-N
XLogP4.22
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001286
2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002445
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001078
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835150
2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93157177
2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833087
2-[(7-methoxynaphthalen-2-yl)oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42595551
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[(2,4-dimethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 46146138
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834853
2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46149195

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42833572) is 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is COc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NCc3cccnc3)co2)c(OC)c1.
What is the InChIKey of 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is QBBRCROLQDLSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-33-23-11-10-22(25(13-23)34-2)17-31(16-20-7-4-3-5-8-20)18-26-30-24(19-35-26)27(32)29-15-21-9-6-12-28-14-21/h3-14,19H,15-18H2,1-2H3,(H,29,32).
What are the key properties of 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42833572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).