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6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one

C20H20N4O3 — CID 53065817

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
SMILESCCCn1c(=O)[nH]c2cc(-c3noc(Cc4ccc(OC)cc4)n3)ccc21
InChIInChI=1S/C20H20N4O3/c1-3-10-24-17-9-6-14(12-16(17)21-20(24)25)19-22-18(27-23-19)11-13-4-7-15(26-2)8-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,21,25)
InChIKeyABZKVKCKNKMIJN-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.39
Rot. Bonds6

About 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one

6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one (PubChem CID 53065817) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
PubChem CID53065817
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
SMILESCCCn1c(=O)[nH]c2cc(-c3noc(Cc4ccc(OC)cc4)n3)ccc21
InChIInChI=1S/C20H20N4O3/c1-3-10-24-17-9-6-14(12-16(17)21-20(24)25)19-22-18(27-23-19)11-13-4-7-15(26-2)8-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,21,25)
InChIKeyABZKVKCKNKMIJN-UHFFFAOYSA-N
XLogP3.39
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one (CID 53065817) is 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one is CCCn1c(=O)[nH]c2cc(-c3noc(Cc4ccc(OC)cc4)n3)ccc21.
What is the InChIKey of 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
The InChIKey is ABZKVKCKNKMIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-10-24-17-9-6-14(12-16(17)21-20(24)25)19-22-18(27-23-19)11-13-4-7-15(26-2)8-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,21,25).
What are the key properties of 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one?
6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one has a molecular weight of 364.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one is sourced from PubChem (CID 53065817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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