1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C24H25N3O3S — CID 1167735

IUPAC1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C24H25N3O3S/c1-15-6-8-17(9-7-15)22-25-26-23(30-22)31-14-21(28)27-20-11-10-18(29-5)12-19(20)16(2)13-24(27,3)4/h6-13H,14H2,1-5H3
InChIKeyXTWMSZMFOLXMFC-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.37
Rot. Bonds5

About 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1167735) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1167735
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C24H25N3O3S/c1-15-6-8-17(9-7-15)22-25-26-23(30-22)31-14-21(28)27-20-11-10-18(29-5)12-19(20)16(2)13-24(27,3)4/h6-13H,14H2,1-5H3
InChIKeyXTWMSZMFOLXMFC-UHFFFAOYSA-N
XLogP5.37
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-(3-Hydroxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1206453
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)thio]-1-(2,2,4,6-tetramethyl-1-quinolinyl)ethanone
CID 1167733
1-({[5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-1,2,3,4-tetrahydroquinoline
CID 2155716
1-(4-Methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2905372
N-(4-methoxyphenyl)-2-({5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
CID 4033191
N-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-[(4-methoxyphenyl)methyl]acetamide
CID 652699
N-(2-Methoxy-phenyl)-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 656273
N-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 779642
N-(3-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1071228
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 1289607
N-(5-fluoro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2188688
N-(3-methoxyphenyl)-2-{[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 3366714

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1167735) is 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is XTWMSZMFOLXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15-6-8-17(9-7-15)22-25-26-23(30-22)31-14-21(28)27-20-11-10-18(29-5)12-19(20)16(2)13-24(27,3)4/h6-13H,14H2,1-5H3.
What are the key properties of 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 435.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1167735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).