5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole

C20H27N5O — CID 90229015

IUPAC5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole
SMILESCCCCN1CCC(c2nc(-c3cccc4[nH]c(CC)nc34)no2)CC1
InChIInChI=1S/C20H27N5O/c1-3-5-11-25-12-9-14(10-13-25)20-23-19(24-26-20)15-7-6-8-16-18(15)22-17(4-2)21-16/h6-8,14H,3-5,9-13H2,1-2H3,(H,21,22)
InChIKeyXFKJHSVSSBMOHR-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.15
Rot. Bonds6

About 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole

5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole (PubChem CID 90229015) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole
PubChem CID90229015
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole
SMILESCCCCN1CCC(c2nc(-c3cccc4[nH]c(CC)nc34)no2)CC1
InChIInChI=1S/C20H27N5O/c1-3-5-11-25-12-9-14(10-13-25)20-23-19(24-26-20)15-7-6-8-16-18(15)22-17(4-2)21-16/h6-8,14H,3-5,9-13H2,1-2H3,(H,21,22)
InChIKeyXFKJHSVSSBMOHR-UHFFFAOYSA-N
XLogP4.15
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole (CID 90229015) is 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole is CCCCN1CCC(c2nc(-c3cccc4[nH]c(CC)nc34)no2)CC1.
What is the InChIKey of 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is XFKJHSVSSBMOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-3-5-11-25-12-9-14(10-13-25)20-23-19(24-26-20)15-7-6-8-16-18(15)22-17(4-2)21-16/h6-8,14H,3-5,9-13H2,1-2H3,(H,21,22).
What are the key properties of 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole?
5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 353.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butylpiperidin-4-yl)-3-(2-ethyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 90229015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).