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

C16H17N5O4 — CID 71698496

IUPAC1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc(C)cc1
InChIInChI=1S/C16H17N5O4/c1-10-4-6-13(7-5-10)16-20(12(3)22)18-14(25-16)9-19-11(2)17-8-15(19)21(23)24/h4-8,16H,9H2,1-3H3
InChIKeySZLHHGWLFDQOED-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.30
Rot. Bonds4

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

1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 71698496) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID71698496
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc(C)cc1
InChIInChI=1S/C16H17N5O4/c1-10-4-6-13(7-5-10)16-20(12(3)22)18-14(25-16)9-19-11(2)17-8-15(19)21(23)24/h4-8,16H,9H2,1-3H3
InChIKeySZLHHGWLFDQOED-UHFFFAOYSA-N
XLogP2.30
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.30
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-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 71698499
1-[(2R)-2,5-bis(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 752951
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 753332
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]benzoate
CID 127039275
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-methyl-5-nitroimidazole
CID 3009121
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
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
1-[(2S)-5-[(4-methoxyphenoxy)methyl]-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92715525

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 71698496) is 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-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-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc(C)cc1.
What is the InChIKey of 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is SZLHHGWLFDQOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-10-4-6-13(7-5-10)16-20(12(3)22)18-14(25-16)9-19-11(2)17-8-15(19)21(23)24/h4-8,16H,9H2,1-3H3.
What are the key properties of 1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-2-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 343.34 g/mol, XLogP of 2.30, 4 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-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 71698496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).