3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate

C21H28N4O3 — CID 86847072

IUPAC3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCc1nc2ccccc2n1CCCOC(=O)CCCc1nc(C(C)(C)C)no1
InChIInChI=1S/C21H28N4O3/c1-15-22-16-9-5-6-10-17(16)25(15)13-8-14-27-19(26)12-7-11-18-23-20(24-28-18)21(2,3)4/h5-6,9-10H,7-8,11-14H2,1-4H3
InChIKeyRZLZMHXECROPNK-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.98
Rot. Bonds8

About 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate

3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate (PubChem CID 86847072) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate.

Molecular Properties

Compound Name3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
PubChem CID86847072
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCc1nc2ccccc2n1CCCOC(=O)CCCc1nc(C(C)(C)C)no1
InChIInChI=1S/C21H28N4O3/c1-15-22-16-9-5-6-10-17(16)25(15)13-8-14-27-19(26)12-7-11-18-23-20(24-28-18)21(2,3)4/h5-6,9-10H,7-8,11-14H2,1-4H3
InChIKeyRZLZMHXECROPNK-UHFFFAOYSA-N
XLogP3.98
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 95231480
hydrazinyl 3-(2-methylbenzimidazol-1-yl)propanoate
CID 66337324
1-(4-methoxybutyl)-2-methylbenzimidazole
CID 104649828
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55665755
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
CID 79754222
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 55494091
N'-hydroxy-5-(2-methylbenzimidazol-1-yl)pentanimidamide
CID 54965968
ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate
CID 46287068
1-[3-(2,3-dimethylphenoxy)propyl]-2-methylbenzimidazole
CID 16995230

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate?
The IUPAC name of 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate (CID 86847072) is 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate.
What is the SMILES notation for 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate?
The canonical SMILES for 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate is Cc1nc2ccccc2n1CCCOC(=O)CCCc1nc(C(C)(C)C)no1.
What is the InChIKey of 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate?
The InChIKey is RZLZMHXECROPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-22-16-9-5-6-10-17(16)25(15)13-8-14-27-19(26)12-7-11-18-23-20(24-28-18)21(2,3)4/h5-6,9-10H,7-8,11-14H2,1-4H3.
What are the key properties of 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate?
3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate has a molecular weight of 384.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbenzimidazol-1-yl)propyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate is sourced from PubChem (CID 86847072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).