4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

C26H28ClN5O2 — CID 70132891

IUPAC4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2noc(C(C)(C)C)n2)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C26H27N5O2.ClH/c1-17-8-6-7-9-20(17)21-12-18(10-11-19(21)13-27)24(22-14-28-16-31(22)5)32-15-23-29-25(33-30-23)26(2,3)4;/h6-12,14,16,24H,15H2,1-5H3;1H
InChIKeyVZSXMPSZGFMOHC-UHFFFAOYSA-N
MW478.00 g/mol
LogP5.68
Rot. Bonds6

About 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (PubChem CID 70132891) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
PubChem CID70132891
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2noc(C(C)(C)C)n2)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C26H27N5O2.ClH/c1-17-8-6-7-9-20(17)21-12-18(10-11-19(21)13-27)24(22-14-28-16-31(22)5)32-15-23-29-25(33-30-23)26(2,3)4;/h6-12,14,16,24H,15H2,1-5H3;1H
InChIKeyVZSXMPSZGFMOHC-UHFFFAOYSA-N
XLogP5.68
TPSA89.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (CID 70132891) is 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is Cc1ccccc1-c1cc(C(OCc2noc(C(C)(C)C)n2)c2cncn2C)ccc1C#N.Cl.
What is the InChIKey of 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The InChIKey is VZSXMPSZGFMOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.ClH/c1-17-8-6-7-9-20(17)21-12-18(10-11-19(21)13-27)24(22-14-28-16-31(22)5)32-15-23-29-25(33-30-23)26(2,3)4;/h6-12,14,16,24H,15H2,1-5H3;1H.
What are the key properties of 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride has a molecular weight of 478.00 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is sourced from PubChem (CID 70132891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).