2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane

C31H50N4O — CID 145294764

IUPAC2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane
SMILESCC.CC.CCC(C)(C)c1ccc(C(C)(C)c2nnc(C(C)(C)c3ccc(C(C)(C)C)nc3)o2)cn1
InChIInChI=1S/C27H38N4O.2C2H6/c1-11-25(5,6)21-15-13-19(17-29-21)27(9,10)23-31-30-22(32-23)26(7,8)18-12-14-20(28-16-18)24(2,3)4;2*1-2/h12-17H,11H2,1-10H3;2*1-2H3
InChIKeyQHSHCWMUHSATRD-UHFFFAOYSA-N
MW494.77 g/mol
LogP8.55
Rot. Bonds6

About 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane

2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane (PubChem CID 145294764) has the molecular formula C31H50N4O and a molecular weight of 494.77 g/mol. Its IUPAC name is 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane.

Molecular Properties

Compound Name2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane
PubChem CID145294764
Molecular FormulaC31H50N4O
Molecular Weight494.77 g/mol
Exact Mass494.40
IUPAC Name2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane
SMILESCC.CC.CCC(C)(C)c1ccc(C(C)(C)c2nnc(C(C)(C)c3ccc(C(C)(C)C)nc3)o2)cn1
InChIInChI=1S/C27H38N4O.2C2H6/c1-11-25(5,6)21-15-13-19(17-29-21)27(9,10)23-31-30-22(32-23)26(7,8)18-12-14-20(28-16-18)24(2,3)4;2*1-2/h12-17H,11H2,1-10H3;2*1-2H3
InChIKeyQHSHCWMUHSATRD-UHFFFAOYSA-N
XLogP8.55
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane?
The IUPAC name of 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane (CID 145294764) is 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane.
What is the SMILES notation for 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane?
The canonical SMILES for 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane is CC.CC.CCC(C)(C)c1ccc(C(C)(C)c2nnc(C(C)(C)c3ccc(C(C)(C)C)nc3)o2)cn1.
What is the InChIKey of 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane?
The InChIKey is QHSHCWMUHSATRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O.2C2H6/c1-11-25(5,6)21-15-13-19(17-29-21)27(9,10)23-31-30-22(32-23)26(7,8)18-12-14-20(28-16-18)24(2,3)4;2*1-2/h12-17H,11H2,1-10H3;2*1-2H3.
What are the key properties of 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane?
2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane has a molecular weight of 494.77 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-tert-butyl-3-pyridinyl)propan-2-yl]-5-[2-[6-(2-methylbutan-2-yl)-3-pyridinyl]propan-2-yl]-1,3,4-oxadiazole;ethane is sourced from PubChem (CID 145294764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).