1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C21H21N3O2S — CID 1172966

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-10-15(2)12-17(11-14)20-22-23-21(26-20)27-13-19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeySVVCCBBUWWVOLZ-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.42
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1172966) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1172966
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIInChI=1S/C21H21N3O2S/c1-14-10-15(2)12-17(11-14)20-22-23-21(26-20)27-13-19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeySVVCCBBUWWVOLZ-UHFFFAOYSA-N
XLogP4.42
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155723
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2905400
N-(3,5-Dimethyl-phenyl)-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 655365
2-[[5-[4-(Dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 70681691
4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 712681
N-m-Tolyl-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 645555
N-(2,5-Dimethyl-phenyl)-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 647583
2-((5-benzyl-1,3,4-oxadiazol-2-yl)thio)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone
CID 647610
N-(2,3-Dimethyl-phenyl)-2-(5-o-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 656184
N-Phenyl-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 776426

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1172966) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is SVVCCBBUWWVOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-10-15(2)12-17(11-14)20-22-23-21(26-20)27-13-19(25)24-9-5-7-16-6-3-4-8-18(16)24/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 379.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1172966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).