3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one

C24H26N4O3 — CID 162649849

IUPAC3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cccc(Cc2nc3cc(OC4CCC(c5noc(=O)[nH]5)CC4)ccc3n2C)c1
InChIInChI=1S/C24H26N4O3/c1-15-4-3-5-16(12-15)13-22-25-20-14-19(10-11-21(20)28(22)2)30-18-8-6-17(7-9-18)23-26-24(29)31-27-23/h3-5,10-12,14,17-18H,6-9,13H2,1-2H3,(H,26,27,29)
InChIKeyTUFQHDAXEXCQEW-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.25
Rot. Bonds5

About 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 162649849) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID162649849
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cccc(Cc2nc3cc(OC4CCC(c5noc(=O)[nH]5)CC4)ccc3n2C)c1
InChIInChI=1S/C24H26N4O3/c1-15-4-3-5-16(12-15)13-22-25-20-14-19(10-11-21(20)28(22)2)30-18-8-6-17(7-9-18)23-26-24(29)31-27-23/h3-5,10-12,14,17-18H,6-9,13H2,1-2H3,(H,26,27,29)
InChIKeyTUFQHDAXEXCQEW-UHFFFAOYSA-N
XLogP4.25
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one (CID 162649849) is 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one is Cc1cccc(Cc2nc3cc(OC4CCC(c5noc(=O)[nH]5)CC4)ccc3n2C)c1.
What is the InChIKey of 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is TUFQHDAXEXCQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-4-3-5-16(12-15)13-22-25-20-14-19(10-11-21(20)28(22)2)30-18-8-6-17(7-9-18)23-26-24(29)31-27-23/h3-5,10-12,14,17-18H,6-9,13H2,1-2H3,(H,26,27,29).
What are the key properties of 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 418.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 162649849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).