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

C18H19N3O3S — CID 6490166

IUPAC1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(-c2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)o2)no1
InChIInChI=1S/C18H19N3O3S/c1-11-9-14(21-24-11)16-19-20-17(23-16)25-10-15(22)12-5-7-13(8-6-12)18(2,3)4/h5-9H,10H2,1-4H3
InChIKeyIASIRMSZHMGFQE-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.31
Rot. Bonds5

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

1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 6490166) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID6490166
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(-c2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)o2)no1
InChIInChI=1S/C18H19N3O3S/c1-11-9-14(21-24-11)16-19-20-17(23-16)25-10-15(22)12-5-7-13(8-6-12)18(2,3)4/h5-9H,10H2,1-4H3
InChIKeyIASIRMSZHMGFQE-UHFFFAOYSA-N
XLogP4.31
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 3910640
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484253
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 6456775
1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2767808
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1091703
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 4673882
1-(4-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3652635
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1438541
N-(2,3-dimethylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3883461
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 3898820
N-(3-bromophenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3928405

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 6490166) is 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cc(-c2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)o2)no1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is IASIRMSZHMGFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11-9-14(21-24-11)16-19-20-17(23-16)25-10-15(22)12-5-7-13(8-6-12)18(2,3)4/h5-9H,10H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 357.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 6490166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).