2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile

C21H18N6O3 — CID 11531469

IUPAC2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile
SMILESCOc1ccc(-c2nc(-c3nonc3N)n(CC#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18N6O3/c1-28-15-7-3-13(4-8-15)17-19(14-5-9-16(29-2)10-6-14)27(12-11-22)21(24-17)18-20(23)26-30-25-18/h3-10H,12H2,1-2H3,(H2,23,26)
InChIKeyOFLWHWADVMZLJY-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.39
Rot. Bonds6

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile (PubChem CID 11531469) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile
PubChem CID11531469
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile
SMILESCOc1ccc(-c2nc(-c3nonc3N)n(CC#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18N6O3/c1-28-15-7-3-13(4-8-15)17-19(14-5-9-16(29-2)10-6-14)27(12-11-22)21(24-17)18-20(23)26-30-25-18/h3-10H,12H2,1-2H3,(H2,23,26)
InChIKeyOFLWHWADVMZLJY-UHFFFAOYSA-N
XLogP3.39
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile (CID 11531469) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile is COc1ccc(-c2nc(-c3nonc3N)n(CC#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile?
The InChIKey is OFLWHWADVMZLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-28-15-7-3-13(4-8-15)17-19(14-5-9-16(29-2)10-6-14)27(12-11-22)21(24-17)18-20(23)26-30-25-18/h3-10H,12H2,1-2H3,(H2,23,26).
What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile?
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile has a molecular weight of 402.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]acetonitrile is sourced from PubChem (CID 11531469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).