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

C23H26N2O4S — CID 2350649

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C23H26N2O4S/c1-5-27-18-10-6-16(7-11-18)20(26)15-30-22-25-24-21(29-22)14-28-19-12-8-17(9-13-19)23(2,3)4/h6-13H,5,14-15H2,1-4H3
InChIKeyYPDRRDMETJHFAF-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.32
Rot. Bonds9

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

2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone (PubChem CID 2350649) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
PubChem CID2350649
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C23H26N2O4S/c1-5-27-18-10-6-16(7-11-18)20(26)15-30-22-25-24-21(29-22)14-28-19-12-8-17(9-13-19)23(2,3)4/h6-13H,5,14-15H2,1-4H3
InChIKeyYPDRRDMETJHFAF-UHFFFAOYSA-N
XLogP5.32
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941
N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1134801
ethyl 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864831
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263383
ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864820
2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7533606
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 2567924

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone (CID 2350649) is 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone?
The InChIKey is YPDRRDMETJHFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-5-27-18-10-6-16(7-11-18)20(26)15-30-22-25-24-21(29-22)14-28-19-12-8-17(9-13-19)23(2,3)4/h6-13H,5,14-15H2,1-4H3.
What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone?
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone has a molecular weight of 426.54 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 2350649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).