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

C19H16N6O4 — CID 1017540

IUPACmethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIInChI=1S/C19H16N6O4/c1-28-19(27)11-6-8-12(9-7-11)21-15(26)10-25-14-5-3-2-4-13(14)22-18(25)16-17(20)24-29-23-16/h2-9H,10H2,1H3,(H2,20,24)(H,21,26)
InChIKeyPOKBUIFCHQMMQY-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.09
Rot. Bonds5

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

methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate (PubChem CID 1017540) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
PubChem CID1017540
Molecular FormulaC19H16N6O4
Molecular Weight392.38 g/mol
Exact Mass392.12
IUPAC Namemethyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIInChI=1S/C19H16N6O4/c1-28-19(27)11-6-8-12(9-7-11)21-15(26)10-25-14-5-3-2-4-13(14)22-18(25)16-17(20)24-29-23-16/h2-9H,10H2,1H3,(H2,20,24)(H,21,26)
InChIKeyPOKBUIFCHQMMQY-UHFFFAOYSA-N
XLogP2.09
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate (CID 1017540) is methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The InChIKey is POKBUIFCHQMMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4/c1-28-19(27)11-6-8-12(9-7-11)21-15(26)10-25-14-5-3-2-4-13(14)22-18(25)16-17(20)24-29-23-16/h2-9H,10H2,1H3,(H2,20,24)(H,21,26).
What are the key properties of methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate has a molecular weight of 392.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1017540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).