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

C21H20N6O4 — CID 3143915

IUPACpropan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIInChI=1S/C21H20N6O4/c1-12(2)30-21(29)13-7-9-14(10-8-13)23-17(28)11-27-16-6-4-3-5-15(16)24-20(27)18-19(22)26-31-25-18/h3-10,12H,11H2,1-2H3,(H2,22,26)(H,23,28)
InChIKeyJXZMLHQKRFKJSS-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.87
Rot. Bonds6

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

propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate (PubChem CID 3143915) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
PubChem CID3143915
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Namepropan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIInChI=1S/C21H20N6O4/c1-12(2)30-21(29)13-7-9-14(10-8-13)23-17(28)11-27-16-6-4-3-5-15(16)24-20(27)18-19(22)26-31-25-18/h3-10,12H,11H2,1-2H3,(H2,22,26)(H,23,28)
InChIKeyJXZMLHQKRFKJSS-UHFFFAOYSA-N
XLogP2.87
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate (CID 3143915) is propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
The InChIKey is JXZMLHQKRFKJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-12(2)30-21(29)13-7-9-14(10-8-13)23-17(28)11-27-16-6-4-3-5-15(16)24-20(27)18-19(22)26-31-25-18/h3-10,12H,11H2,1-2H3,(H2,22,26)(H,23,28).
What are the key properties of propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate has a molecular weight of 420.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3143915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).