1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C25H30N2O3S — CID 71700319

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)o2)cc1
InChIInChI=1S/C25H30N2O3S/c1-15-8-10-16(11-9-15)22-26-27-23(30-22)31-14-20(28)17-12-18(24(2,3)4)21(29)19(13-17)25(5,6)7/h8-13,29H,14H2,1-7H3
InChIKeyMTIORSAGHFAHOQ-UHFFFAOYSA-N
MW438.59 g/mol
LogP6.32
Rot. Bonds5

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 71700319) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID71700319
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)o2)cc1
InChIInChI=1S/C25H30N2O3S/c1-15-8-10-16(11-9-15)22-26-27-23(30-22)31-14-20(28)17-12-18(24(2,3)4)21(29)19(13-17)25(5,6)7/h8-13,29H,14H2,1-7H3
InChIKeyMTIORSAGHFAHOQ-UHFFFAOYSA-N
XLogP6.32
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2767808
2-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 25156620
2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol
CID 136694940
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7562672
2,6-ditert-butyl-4-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)phenol
CID 135419252
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7907080
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995
1-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7816154
1-(2-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861626
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 71700319) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(-c2nnc(SCC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)o2)cc1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is MTIORSAGHFAHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-15-8-10-16(11-9-15)22-26-27-23(30-22)31-14-20(28)17-12-18(24(2,3)4)21(29)19(13-17)25(5,6)7/h8-13,29H,14H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 438.59 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 71700319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).