2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

C29H32N4O2 — CID 46001116

IUPAC2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)NCCc3ccccn3)co2)C(C)c2ccccc2)c1
InChIInChI=1S/C29H32N4O2/c1-21-12-13-22(2)25(17-21)18-33(23(3)24-9-5-4-6-10-24)19-28-32-27(20-35-28)29(34)31-16-14-26-11-7-8-15-30-26/h4-13,15,17,20,23H,14,16,18-19H2,1-3H3,(H,31,34)
InChIKeyJSFZSDOJXMBMLA-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.42
Rot. Bonds10

About 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46001116) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46001116
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)NCCc3ccccn3)co2)C(C)c2ccccc2)c1
InChIInChI=1S/C29H32N4O2/c1-21-12-13-22(2)25(17-21)18-33(23(3)24-9-5-4-6-10-24)19-28-32-27(20-35-28)29(34)31-16-14-26-11-7-8-15-30-26/h4-13,15,17,20,23H,14,16,18-19H2,1-3H3,(H,31,34)
InChIKeyJSFZSDOJXMBMLA-UHFFFAOYSA-N
XLogP5.42
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 46001122
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833690
2-[[[(1R)-1-phenylethyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158089
N-ethyl-2-[[(2-methylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157163
N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157192
[2-[[(2,5-dimethylphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 93157084
2-[[(2-methylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001176
2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829519
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 46149281
2-[[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42834790
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 1199200
N-[(2S)-butan-2-yl]-2-[[(2,5-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155463

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (CID 46001116) is 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is Cc1ccc(C)c(CN(Cc2nc(C(=O)NCCc3ccccn3)co2)C(C)c2ccccc2)c1.
What is the InChIKey of 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is JSFZSDOJXMBMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-21-12-13-22(2)25(17-21)18-33(23(3)24-9-5-4-6-10-24)19-28-32-27(20-35-28)29(34)31-16-14-26-11-7-8-15-30-26/h4-13,15,17,20,23H,14,16,18-19H2,1-3H3,(H,31,34).
What are the key properties of 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46001116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).