1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one

C15H16N4O2 — CID 63641529

IUPAC1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1nc(Cc2nc3ccccc3[nH]2)no1
InChIInChI=1S/C15H16N4O2/c1-9(2)12(20)7-15-18-14(19-21-15)8-13-16-10-5-3-4-6-11(10)17-13/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyCAIUPVYVURBKHF-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.30
Rot. Bonds5

About 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one

1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (PubChem CID 63641529) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
PubChem CID63641529
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1nc(Cc2nc3ccccc3[nH]2)no1
InChIInChI=1S/C15H16N4O2/c1-9(2)12(20)7-15-18-14(19-21-15)8-13-16-10-5-3-4-6-11(10)17-13/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKeyCAIUPVYVURBKHF-UHFFFAOYSA-N
XLogP2.30
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 63639137
3-(1H-benzimidazol-2-ylmethyl)-5-ethyl-1,2,4-oxadiazole
CID 16615146
2-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 63639809
5-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 63637029
2-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 63637550
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344735
(2S)-2-amino-2-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 98566278
(1R)-1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915286
N-[1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63640674
3-amino-3-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 63638396
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (CID 63641529) is 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one is CC(C)C(=O)Cc1nc(Cc2nc3ccccc3[nH]2)no1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The InChIKey is CAIUPVYVURBKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-9(2)12(20)7-15-18-14(19-21-15)8-13-16-10-5-3-4-6-11(10)17-13/h3-6,9H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one has a molecular weight of 284.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one is sourced from PubChem (CID 63641529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).