1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C24H30N2O2S — CID 7562680

IUPAC1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C24H30N2O2S/c1-23(2,3)19-6-4-18(5-7-19)21-25-26-22(28-21)29-14-20(27)24-11-15-8-16(12-24)10-17(9-15)13-24/h4-7,15-17H,8-14H2,1-3H3
InChIKeyIXOFKTDMFGEUFO-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.91
Rot. Bonds5

About 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7562680) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID7562680
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C24H30N2O2S/c1-23(2,3)19-6-4-18(5-7-19)21-25-26-22(28-21)29-14-20(27)24-11-15-8-16(12-24)10-17(9-15)13-24/h4-7,15-17H,8-14H2,1-3H3
InChIKeyIXOFKTDMFGEUFO-UHFFFAOYSA-N
XLogP5.91
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 5238841
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801816
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 3131042
1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7534438
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155800
N'-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]adamantane-1-carbohydrazide
CID 18159465
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7562672
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 3147952
N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4823531
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 78802214
N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126739261

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 7562680) is 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CC(C)(C)c1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1.
What is the InChIKey of 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is IXOFKTDMFGEUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-23(2,3)19-6-4-18(5-7-19)21-25-26-22(28-21)29-14-20(27)24-11-15-8-16(12-24)10-17(9-15)13-24/h4-7,15-17H,8-14H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 410.58 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7562680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).