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

C22H26N2O4S — CID 7534438

IUPAC1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)o2)c(OC)c1
InChIInChI=1S/C22H26N2O4S/c1-26-16-3-4-17(18(8-16)27-2)20-23-24-21(28-20)29-12-19(25)22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15H,5-7,9-12H2,1-2H3
InChIKeyBQHJXRSKIKTLRJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.63
Rot. Bonds7

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

1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7534438) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID7534438
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)o2)c(OC)c1
InChIInChI=1S/C22H26N2O4S/c1-26-16-3-4-17(18(8-16)27-2)20-23-24-21(28-20)29-12-19(25)22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15H,5-7,9-12H2,1-2H3
InChIKeyBQHJXRSKIKTLRJ-UHFFFAOYSA-N
XLogP4.63
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1172941
N-[(1S)-1-cyclopropylethyl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8644404
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1172936
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 7661411
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7534311
N-[(2S)-butan-2-yl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661344
1-(1-adamantyl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7562680
N-(2,4-difluorophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661301
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7661386
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17427664
(3S)-1-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 8644369

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 7534438) is 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)C34CC5CC(CC(C5)C3)C4)o2)c(OC)c1.
What is the InChIKey of 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is BQHJXRSKIKTLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-26-16-3-4-17(18(8-16)27-2)20-23-24-21(28-20)29-12-19(25)22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15H,5-7,9-12H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 414.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7534438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).