[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate

C22H22N4O4 — CID 41295917

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCC(C)c1ccc(-c2noc(COC(=O)Cn3c(=O)n(C)c4ccccc43)n2)cc1
InChIInChI=1S/C22H22N4O4/c1-14(2)15-8-10-16(11-9-15)21-23-19(30-24-21)13-29-20(27)12-26-18-7-5-4-6-17(18)25(3)22(26)28/h4-11,14H,12-13H2,1-3H3
InChIKeyQIIWVZMRMZGJEO-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.26
Rot. Bonds6

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (PubChem CID 41295917) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
PubChem CID41295917
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCC(C)c1ccc(-c2noc(COC(=O)Cn3c(=O)n(C)c4ccccc43)n2)cc1
InChIInChI=1S/C22H22N4O4/c1-14(2)15-8-10-16(11-9-15)21-23-19(30-24-21)13-29-20(27)12-26-18-7-5-4-6-17(18)25(3)22(26)28/h4-11,14H,12-13H2,1-3H3
InChIKeyQIIWVZMRMZGJEO-UHFFFAOYSA-N
XLogP3.26
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46814588
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41296954
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630894
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 24649256
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-ethoxyphenoxy)acetate
CID 8522826
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478397
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46806056
1-[2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 134051826
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-3-phenylbutanoate
CID 8522651

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (CID 41295917) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is CC(C)c1ccc(-c2noc(COC(=O)Cn3c(=O)n(C)c4ccccc43)n2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The InChIKey is QIIWVZMRMZGJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14(2)15-8-10-16(11-9-15)21-23-19(30-24-21)13-29-20(27)12-26-18-7-5-4-6-17(18)25(3)22(26)28/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate has a molecular weight of 406.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is sourced from PubChem (CID 41295917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).