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

C20H27N5O5 — CID 3531368

IUPACN-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H27N5O5/c1-13(2)9-21-19(26)17-12-30-18(23-17)11-24(10-14(3)4)20(27)22-15-5-7-16(8-6-15)25(28)29/h5-8,12-14H,9-11H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyYGMIVTIJJNVVFW-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.66
Rot. Bonds9

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

N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 3531368) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID3531368
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC NameN-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H27N5O5/c1-13(2)9-21-19(26)17-12-30-18(23-17)11-24(10-14(3)4)20(27)22-15-5-7-16(8-6-15)25(28)29/h5-8,12-14H,9-11H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyYGMIVTIJJNVVFW-UHFFFAOYSA-N
XLogP3.66
TPSA130.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 3676740
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-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3643941
N-(2-methylpropyl)-2-[[2-methylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 1195819
2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195825
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
methyl 2-[[(4-nitrophenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 5109294
N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3890985
methyl 2-[[3-methylbutyl-(4-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197489

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 3531368) is N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is YGMIVTIJJNVVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-13(2)9-21-19(26)17-12-30-18(23-17)11-24(10-14(3)4)20(27)22-15-5-7-16(8-6-15)25(28)29/h5-8,12-14H,9-11H2,1-4H3,(H,21,26)(H,22,27).
What are the key properties of N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3531368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).