3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole

C30H28N8O2 — CID 59080532

IUPAC3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1nc(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)no1
InChIInChI=1S/C30H28N8O2/c1-19-7-5-6-10-24(19)30-32-27(35-40-30)18-39-23-14-11-20(12-15-23)29-31-25-17-21(28-33-36-37-34-28)13-16-26(25)38(29)22-8-3-2-4-9-22/h5-7,10-17,22H,2-4,8-9,18H2,1H3,(H,33,34,36,37)
InChIKeyGODLVFRIOWECLZ-UHFFFAOYSA-N
MW532.61 g/mol
LogP6.33
Rot. Bonds7

About 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 59080532) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID59080532
Molecular FormulaC30H28N8O2
Molecular Weight532.61 g/mol
Exact Mass532.23
IUPAC Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1nc(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)no1
InChIInChI=1S/C30H28N8O2/c1-19-7-5-6-10-24(19)30-32-27(35-40-30)18-39-23-14-11-20(12-15-23)29-31-25-17-21(28-33-36-37-34-28)13-16-26(25)38(29)22-8-3-2-4-9-22/h5-7,10-17,22H,2-4,8-9,18H2,1H3,(H,33,34,36,37)
InChIKeyGODLVFRIOWECLZ-UHFFFAOYSA-N
XLogP6.33
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole (CID 59080532) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1nc(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)no1.
What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is GODLVFRIOWECLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-19-7-5-6-10-24(19)30-32-27(35-40-30)18-39-23-14-11-20(12-15-23)29-31-25-17-21(28-33-36-37-34-28)13-16-26(25)38(29)22-8-3-2-4-9-22/h5-7,10-17,22H,2-4,8-9,18H2,1H3,(H,33,34,36,37).
What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole?
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 532.61 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-5-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 59080532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).