3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one

C22H22N6O3 — CID 135814807

IUPAC3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)n1c(=O)n(Cc2nc3ccccc3n2CCc2noc(=O)[nH]2)c2ccccc21
InChIInChI=1S/C22H22N6O3/c1-14(2)28-18-10-6-5-9-17(18)27(22(28)30)13-20-23-15-7-3-4-8-16(15)26(20)12-11-19-24-21(29)31-25-19/h3-10,14H,11-13H2,1-2H3,(H,24,25,29)
InChIKeyBPQWEPRHJKZKRC-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.70
Rot. Bonds6

About 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135814807) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135814807
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)n1c(=O)n(Cc2nc3ccccc3n2CCc2noc(=O)[nH]2)c2ccccc21
InChIInChI=1S/C22H22N6O3/c1-14(2)28-18-10-6-5-9-17(18)27(22(28)30)13-20-23-15-7-3-4-8-16(15)26(20)12-11-19-24-21(29)31-25-19/h3-10,14H,11-13H2,1-2H3,(H,24,25,29)
InChIKeyBPQWEPRHJKZKRC-UHFFFAOYSA-N
XLogP2.70
TPSA103.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 135814807) is 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one is CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCc2noc(=O)[nH]2)c2ccccc21.
What is the InChIKey of 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BPQWEPRHJKZKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14(2)28-18-10-6-5-9-17(18)27(22(28)30)13-20-23-15-7-3-4-8-16(15)26(20)12-11-19-24-21(29)31-25-19/h3-10,14H,11-13H2,1-2H3,(H,24,25,29).
What are the key properties of 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 418.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135814807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).