N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H19N3O4 — CID 101452103

IUPACN-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NC1CCCCC1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C16H19N3O4/c20-16(17-12-4-2-1-3-5-12)15-10-14(18-23-15)11-6-8-13(9-7-11)19(21)22/h6-9,12,15H,1-5,10H2,(H,17,20)
InChIKeyBPUXGLXWVIOXEN-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.54
Rot. Bonds4

About N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 101452103) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID101452103
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC NameN-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NC1CCCCC1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C16H19N3O4/c20-16(17-12-4-2-1-3-5-12)15-10-14(18-23-15)11-6-8-13(9-7-11)19(21)22/h6-9,12,15H,1-5,10H2,(H,17,20)
InChIKeyBPUXGLXWVIOXEN-UHFFFAOYSA-N
XLogP2.54
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46489182
(5R)-N-cyclopropyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089743
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 11958541
(5S)-N-cyclohexyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638531
3-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46963515
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-(2-methoxy-5-nitrophenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436119
5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 141299123
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55671021
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
2-[3-(4-cyanophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
CID 89395445

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 101452103) is N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NC1CCCCC1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1.
What is the InChIKey of N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is BPUXGLXWVIOXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-16(17-12-4-2-1-3-5-12)15-10-14(18-23-15)11-6-8-13(9-7-11)19(21)22/h6-9,12,15H,1-5,10H2,(H,17,20).
What are the key properties of N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 101452103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).