1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C18H21N5O4 — CID 71698499

IUPAC1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc(C(C)C)cc1
InChIInChI=1S/C18H21N5O4/c1-11(2)14-5-7-15(8-6-14)18-22(13(4)24)20-16(27-18)10-21-12(3)19-9-17(21)23(25)26/h5-9,11,18H,10H2,1-4H3
InChIKeyGKRGXVZCZMSLCI-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.11
Rot. Bonds5

About 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 71698499) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID71698499
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc(C(C)C)cc1
InChIInChI=1S/C18H21N5O4/c1-11(2)14-5-7-15(8-6-14)18-22(13(4)24)20-16(27-18)10-21-12(3)19-9-17(21)23(25)26/h5-9,11,18H,10H2,1-4H3
InChIKeyGKRGXVZCZMSLCI-UHFFFAOYSA-N
XLogP3.11
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 71698496
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 71698415
1-[5-(2-chlorophenyl)-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019707
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
1-[(2R)-5-(3-bromophenyl)-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053066
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate
CID 127039276
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl 4-[2-acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]benzoate
CID 127040940
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole
CID 3009121
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 122189421

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 71698499) is 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is GKRGXVZCZMSLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-11(2)14-5-7-15(8-6-14)18-22(13(4)24)20-16(27-18)10-21-12(3)19-9-17(21)23(25)26/h5-9,11,18H,10H2,1-4H3.
What are the key properties of 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 371.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 71698499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).