2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

C20H27BrN4O3 — CID 1195825

IUPAC2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)Nc2ccccc2Br)n1
InChIInChI=1S/C20H27BrN4O3/c1-13(2)9-22-19(26)17-12-28-18(23-17)11-25(10-14(3)4)20(27)24-16-8-6-5-7-15(16)21/h5-8,12-14H,9-11H2,1-4H3,(H,22,26)(H,24,27)
InChIKeyKAFBDOMLLRKKCT-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.51
Rot. Bonds8

About 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (PubChem CID 1195825) has the molecular formula C20H27BrN4O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
PubChem CID1195825
Molecular FormulaC20H27BrN4O3
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Name2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)Nc2ccccc2Br)n1
InChIInChI=1S/C20H27BrN4O3/c1-13(2)9-22-19(26)17-12-28-18(23-17)11-25(10-14(3)4)20(27)24-16-8-6-5-7-15(16)21/h5-8,12-14H,9-11H2,1-4H3,(H,22,26)(H,24,27)
InChIKeyKAFBDOMLLRKKCT-UHFFFAOYSA-N
XLogP4.51
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-2-[[2-methylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 1195819
2-[[(2-bromophenyl)carbamoyl-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 3658144
2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195838
N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3531368
2-[[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 3676740
2-[[butanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4677141
2-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195816
N-(2-methylpropyl)-2-[[2-methylpropyl(pentanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 5015669
2-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4667767
N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3890985
N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3643941
2-(methylaminomethyl)-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 3549380

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (CID 1195825) is 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)Nc2ccccc2Br)n1.
What is the InChIKey of 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is KAFBDOMLLRKKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O3/c1-13(2)9-22-19(26)17-12-28-18(23-17)11-25(10-14(3)4)20(27)24-16-8-6-5-7-15(16)21/h5-8,12-14H,9-11H2,1-4H3,(H,22,26)(H,24,27).
What are the key properties of 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 451.37 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 1195825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).