2,5-bis(1-adamantyl)-1,3,4-oxadiazole

C22H30N2O — CID 630821

IUPAC2,5-bis(1-adamantyl)-1,3,4-oxadiazole
SMILESC1C2CC3CC1CC(c1nnc(C45CC6CC(CC(C6)C4)C5)o1)(C2)C3
InChIInChI=1S/C22H30N2O/c1-13-2-15-3-14(1)8-21(7-13,9-15)19-23-24-20(25-19)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2
InChIKeyHWGAFZNFSGNHQU-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.01
Rot. Bonds2

About 2,5-bis(1-adamantyl)-1,3,4-oxadiazole

2,5-bis(1-adamantyl)-1,3,4-oxadiazole (PubChem CID 630821) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 2,5-bis(1-adamantyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis(1-adamantyl)-1,3,4-oxadiazole
PubChem CID630821
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name2,5-bis(1-adamantyl)-1,3,4-oxadiazole
SMILESC1C2CC3CC1CC(c1nnc(C45CC6CC(CC(C6)C4)C5)o1)(C2)C3
InChIInChI=1S/C22H30N2O/c1-13-2-15-3-14(1)8-21(7-13,9-15)19-23-24-20(25-19)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2
InChIKeyHWGAFZNFSGNHQU-UHFFFAOYSA-N
XLogP5.01
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1-adamantyl)-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis(1-adamantyl)-1,3,4-oxadiazole (CID 630821) is 2,5-bis(1-adamantyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis(1-adamantyl)-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis(1-adamantyl)-1,3,4-oxadiazole is C1C2CC3CC1CC(c1nnc(C45CC6CC(CC(C6)C4)C5)o1)(C2)C3.
What is the InChIKey of 2,5-bis(1-adamantyl)-1,3,4-oxadiazole?
The InChIKey is HWGAFZNFSGNHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-13-2-15-3-14(1)8-21(7-13,9-15)19-23-24-20(25-19)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2.
What are the key properties of 2,5-bis(1-adamantyl)-1,3,4-oxadiazole?
2,5-bis(1-adamantyl)-1,3,4-oxadiazole has a molecular weight of 338.50 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1-adamantyl)-1,3,4-oxadiazole is sourced from PubChem (CID 630821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).