ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate

C20H18N6O4 — CID 1017543

IUPACethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIInChI=1S/C20H18N6O4/c1-2-29-20(28)12-7-9-13(10-8-12)22-16(27)11-26-15-6-4-3-5-14(15)23-19(26)17-18(21)25-30-24-17/h3-10H,2,11H2,1H3,(H2,21,25)(H,22,27)
InChIKeyOBYYLSDNQLNSNV-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.48
Rot. Bonds6

About ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate (PubChem CID 1017543) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
PubChem CID1017543
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Nameethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIInChI=1S/C20H18N6O4/c1-2-29-20(28)12-7-9-13(10-8-12)22-16(27)11-26-15-6-4-3-5-14(15)23-19(26)17-18(21)25-30-24-17/h3-10H,2,11H2,1H3,(H2,21,25)(H,22,27)
InChIKeyOBYYLSDNQLNSNV-UHFFFAOYSA-N
XLogP2.48
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 1096323
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 5298813
ethyl 4-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 40540953
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-methylquinolin-6-yl)acetamide
CID 1259483
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 156768738
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-methylacetamide;methanamine;methyl 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetate
CID 159638026
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 2947726
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(3-bromo-4-nitrophenyl)acetamide
CID 156768743
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(4-ethylphenyl)methylideneamino]acetamide
CID 4890167
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 1130343
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 178070889
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[3-[5-(2-ethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 178070859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate (CID 1017543) is ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The InChIKey is OBYYLSDNQLNSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-2-29-20(28)12-7-9-13(10-8-12)22-16(27)11-26-15-6-4-3-5-14(15)23-19(26)17-18(21)25-30-24-17/h3-10H,2,11H2,1H3,(H2,21,25)(H,22,27).
What are the key properties of ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate has a molecular weight of 406.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1017543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).