2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one

C22H24N2O3S — CID 55368773

IUPAC2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCCOc1ccccc1-c1nnc(SC(C)C(=O)c2cc(C)c(C)cc2C)o1
InChIInChI=1S/C22H24N2O3S/c1-6-26-19-10-8-7-9-17(19)21-23-24-22(27-21)28-16(5)20(25)18-12-14(3)13(2)11-15(18)4/h7-12,16H,6H2,1-5H3
InChIKeyNTMFWVWCGLXDFI-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.42
Rot. Bonds7

About 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one

2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 55368773) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID55368773
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCCOc1ccccc1-c1nnc(SC(C)C(=O)c2cc(C)c(C)cc2C)o1
InChIInChI=1S/C22H24N2O3S/c1-6-26-19-10-8-7-9-17(19)21-23-24-22(27-21)28-16(5)20(25)18-12-14(3)13(2)11-15(18)4/h7-12,16H,6H2,1-5H3
InChIKeyNTMFWVWCGLXDFI-UHFFFAOYSA-N
XLogP5.42
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one with MolForge

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Related Compounds

2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 43027190
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 46812712
N-cyclohexyl-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78797629
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 47080276
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
CID 40791549
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18192530
N-[(2R)-butan-2-yl]-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 26368493
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 4963473
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9263980
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 55368726
N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78793859
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 2080407

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one (CID 55368773) is 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one is CCOc1ccccc1-c1nnc(SC(C)C(=O)c2cc(C)c(C)cc2C)o1.
What is the InChIKey of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is NTMFWVWCGLXDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-6-26-19-10-8-7-9-17(19)21-23-24-22(27-21)28-16(5)20(25)18-12-14(3)13(2)11-15(18)4/h7-12,16H,6H2,1-5H3.
What are the key properties of 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 396.51 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 55368773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).