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

C23H32N2O — CID 19582776

IUPAC2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole
SMILESC1C2CC3CC1CC(Cc1nnc(C45CC6CC(CC(C6)C4)C5)o1)(C2)C3
InChIInChI=1S/C23H32N2O/c1-14-2-16-3-15(1)8-22(7-14,9-16)13-20-24-25-21(26-20)23-10-17-4-18(11-23)6-19(5-17)12-23/h14-19H,1-13H2
InChIKeyKIXUSPAEWKOQRR-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.30
Rot. Bonds3

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

2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole (PubChem CID 19582776) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole
PubChem CID19582776
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole
SMILESC1C2CC3CC1CC(Cc1nnc(C45CC6CC(CC(C6)C4)C5)o1)(C2)C3
InChIInChI=1S/C23H32N2O/c1-14-2-16-3-15(1)8-22(7-14,9-16)13-20-24-25-21(26-20)23-10-17-4-18(11-23)6-19(5-17)12-23/h14-19H,1-13H2
InChIKeyKIXUSPAEWKOQRR-UHFFFAOYSA-N
XLogP5.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole (CID 19582776) is 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole is C1C2CC3CC1CC(Cc1nnc(C45CC6CC(CC(C6)C4)C5)o1)(C2)C3.
What is the InChIKey of 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole?
The InChIKey is KIXUSPAEWKOQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-14-2-16-3-15(1)8-22(7-14,9-16)13-20-24-25-21(26-20)23-10-17-4-18(11-23)6-19(5-17)12-23/h14-19H,1-13H2.
What are the key properties of 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole?
2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole has a molecular weight of 352.52 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(1-adamantylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 19582776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).