N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H27N3O2S — CID 4823531

IUPACN-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)o2)cc1C
InChIInChI=1S/C22H27N3O2S/c1-13-3-4-18(5-14(13)2)20-24-25-21(27-20)28-12-19(26)23-22-9-15-6-16(10-22)8-17(7-15)11-22/h3-5,15-17H,6-12H2,1-2H3,(H,23,26)
InChIKeyUJRLTDMGVJNFMB-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.53
Rot. Bonds5

About N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4823531) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4823531
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)o2)cc1C
InChIInChI=1S/C22H27N3O2S/c1-13-3-4-18(5-14(13)2)20-24-25-21(27-20)28-12-19(26)23-22-9-15-6-16(10-22)8-17(7-15)11-22/h3-5,15-17H,6-12H2,1-2H3,(H,23,26)
InChIKeyUJRLTDMGVJNFMB-UHFFFAOYSA-N
XLogP4.53
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7801682
N-(cyclopentylcarbamoyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7794604
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7794321
N-butan-2-yl-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4823386
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 4823535
N-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 7412445
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11916497
N-(2,3-dimethylphenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7412804
N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126739261
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952665
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7805693
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7805692

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4823531) is N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)o2)cc1C.
What is the InChIKey of N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UJRLTDMGVJNFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-13-3-4-18(5-14(13)2)20-24-25-21(27-20)28-12-19(26)23-22-9-15-6-16(10-22)8-17(7-15)11-22/h3-5,15-17H,6-12H2,1-2H3,(H,23,26).
What are the key properties of N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 397.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4823531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).