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

C22H24N2O3S — CID 39922820

IUPAC1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C22H24N2O3S/c1-22(2,3)17-9-7-16(8-10-17)19(25)14-28-21-24-23-20(27-21)13-15-5-11-18(26-4)12-6-15/h5-12H,13-14H2,1-4H3
InChIKeyRYOFUYYFJFSWEX-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.94
Rot. Bonds7

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

1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 39922820) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID39922820
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C22H24N2O3S/c1-22(2,3)17-9-7-16(8-10-17)19(25)14-28-21-24-23-20(27-21)13-15-5-11-18(26-4)12-6-15/h5-12H,13-14H2,1-4H3
InChIKeyRYOFUYYFJFSWEX-UHFFFAOYSA-N
XLogP4.94
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
N-[4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7800791
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649
1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8505990
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7800736
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8510246
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46642495

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 39922820) is 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(Cc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is RYOFUYYFJFSWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-22(2,3)17-9-7-16(8-10-17)19(25)14-28-21-24-23-20(27-21)13-15-5-11-18(26-4)12-6-15/h5-12H,13-14H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 396.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 39922820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).