ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate

C13H12N4O3 — CID 170838347

IUPACethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cn2cnc3ccccc32)o1
InChIInChI=1S/C13H12N4O3/c1-2-19-13(18)12-16-15-11(20-12)7-17-8-14-9-5-3-4-6-10(9)17/h3-6,8H,2,7H2,1H3
InChIKeyIISTZVHSUVEZCB-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.64
Rot. Bonds4

About ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 170838347) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID170838347
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Nameethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cn2cnc3ccccc32)o1
InChIInChI=1S/C13H12N4O3/c1-2-19-13(18)12-16-15-11(20-12)7-17-8-14-9-5-3-4-6-10(9)17/h3-6,8H,2,7H2,1H3
InChIKeyIISTZVHSUVEZCB-UHFFFAOYSA-N
XLogP1.64
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 28693158
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
3-(benzimidazol-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
CID 155952946
ethyl 2-amino-4-(benzimidazol-1-yl)butanoate
CID 55144910
2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1206525
ethyl 5-(hydroxymethyl)-1,3,4-oxadiazole-2-carboxylate
CID 131969481
N-[[5-(benzimidazol-1-ylmethyl)furan-2-yl]methyl]ethanamine
CID 62447423
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416
2-(benzimidazol-1-yl)ethyl 2-methylpropanoate
CID 166930267
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 112684885
ethyl 5-[(2,6-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619256

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate (CID 170838347) is ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Cn2cnc3ccccc32)o1.
What is the InChIKey of ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is IISTZVHSUVEZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-2-19-13(18)12-16-15-11(20-12)7-17-8-14-9-5-3-4-6-10(9)17/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 170838347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).