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

C27H33FN4O3 — CID 46000278

IUPAC2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCCN3CCOCC3)co2)c1
InChIInChI=1S/C27H33FN4O3/c1-20-3-4-21(2)23(15-20)17-32(16-22-5-7-24(28)8-6-22)18-26-30-25(19-35-26)27(33)29-9-10-31-11-13-34-14-12-31/h3-8,15,19H,9-14,16-18H2,1-2H3,(H,29,33)
InChIKeyRYTINEULFVXAKA-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.69
Rot. Bonds10

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

2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000278) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000278
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCCN3CCOCC3)co2)c1
InChIInChI=1S/C27H33FN4O3/c1-20-3-4-21(2)23(15-20)17-32(16-22-5-7-24(28)8-6-22)18-26-30-25(19-35-26)27(33)29-9-10-31-11-13-34-14-12-31/h3-8,15,19H,9-14,16-18H2,1-2H3,(H,29,33)
InChIKeyRYTINEULFVXAKA-UHFFFAOYSA-N
XLogP3.69
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42829420
N-[(4-fluorophenyl)methyl]-2-[[(4-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833466
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833079
2-[[(4-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42833458
[2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 46001316
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000284
N-benzyl-2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000381
2-[[(2,5-dimethylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
CID 42834757
N-cyclopropyl-2-[[(2,4-dimethylphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834807
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 46000364
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 142579570

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (CID 46000278) is 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is Cc1ccc(C)c(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCCN3CCOCC3)co2)c1.
What is the InChIKey of 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is RYTINEULFVXAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-20-3-4-21(2)23(15-20)17-32(16-22-5-7-24(28)8-6-22)18-26-30-25(19-35-26)27(33)29-9-10-31-11-13-34-14-12-31/h3-8,15,19H,9-14,16-18H2,1-2H3,(H,29,33).
What are the key properties of 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).