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

C20H26N4O5 — CID 3643941

IUPACN-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H26N4O5/c1-13(2)9-21-19(25)17-12-29-18(22-17)11-23(10-14(3)4)20(26)15-6-5-7-16(8-15)24(27)28/h5-8,12-14H,9-11H2,1-4H3,(H,21,25)
InChIKeyKOAMBODRPTXXKV-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.27
Rot. Bonds9

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

N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 3643941) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID3643941
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC NameN-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H26N4O5/c1-13(2)9-21-19(25)17-12-29-18(22-17)11-23(10-14(3)4)20(26)15-6-5-7-16(8-15)24(27)28/h5-8,12-14H,9-11H2,1-4H3,(H,21,25)
InChIKeyKOAMBODRPTXXKV-UHFFFAOYSA-N
XLogP3.27
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
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-(3-nitrobenzoyl)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

N-(2-methylpropyl)-2-[[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3531368
2-[[butanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4677141
N-(2-methylpropyl)-2-[[2-methylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 1195819
N-(2-methylpropyl)-2-[[2-methylpropyl(pentanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 5015669
N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3620421
2-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195838
2-[[(2-bromophenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195825
N-(2-methylpropyl)-2-[[2-methylpropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3890985
2-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195816
2-[[1-adamantylcarbamoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4667767
N-(3-methylbutyl)-2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 1198181
2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195958

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide (CID 3643941) is N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)c1coc(CN(CC(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KOAMBODRPTXXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-13(2)9-21-19(25)17-12-29-18(22-17)11-23(10-14(3)4)20(26)15-6-5-7-16(8-15)24(27)28/h5-8,12-14H,9-11H2,1-4H3,(H,21,25).
What are the key properties of N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide?
N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3643941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).