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

C27H28N4O3 — CID 42835150

IUPAC2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccccc1CN(Cc1nc(C(=O)NCc2cccnc2)co1)C(C)c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-20(22-10-4-3-5-11-22)31(17-23-12-6-7-13-25(23)33-2)18-26-30-24(19-34-26)27(32)29-16-21-9-8-14-28-15-21/h3-15,19-20H,16-18H2,1-2H3,(H,29,32)
InChIKeyAIVWAATWIAFDTO-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.77
Rot. Bonds10

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

2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42835150) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID42835150
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccccc1CN(Cc1nc(C(=O)NCc2cccnc2)co1)C(C)c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-20(22-10-4-3-5-11-22)31(17-23-12-6-7-13-25(23)33-2)18-26-30-24(19-34-26)27(32)29-16-21-9-8-14-28-15-21/h3-15,19-20H,16-18H2,1-2H3,(H,29,32)
InChIKeyAIVWAATWIAFDTO-UHFFFAOYSA-N
XLogP4.77
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93157177
2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93156723
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93158069
2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001078
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98627942
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 46002526
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158077
2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833572
2-[[butan-2-yl-[(2-methoxyphenyl)methyl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 42835126
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001286
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 46146150

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42835150) is 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is COc1ccccc1CN(Cc1nc(C(=O)NCc2cccnc2)co1)C(C)c1ccccc1.
What is the InChIKey of 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is AIVWAATWIAFDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-20(22-10-4-3-5-11-22)31(17-23-12-6-7-13-25(23)33-2)18-26-30-24(19-34-26)27(32)29-16-21-9-8-14-28-15-21/h3-15,19-20H,16-18H2,1-2H3,(H,29,32).
What are the key properties of 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42835150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).