5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C20H21N3O3S2 — CID 55663040

IUPAC5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn(CN3CCCc4cc(S(C)(=O)=O)ccc43)c(=S)o2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-14-5-7-15(8-6-14)19-21-23(20(27)26-19)13-22-11-3-4-16-12-17(28(2,24)25)9-10-18(16)22/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyMTVWJIMTPOQNOW-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.99
Rot. Bonds4

About 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 55663040) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID55663040
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-c2nn(CN3CCCc4cc(S(C)(=O)=O)ccc43)c(=S)o2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-14-5-7-15(8-6-14)19-21-23(20(27)26-19)13-22-11-3-4-16-12-17(28(2,24)25)9-10-18(16)22/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyMTVWJIMTPOQNOW-UHFFFAOYSA-N
XLogP3.99
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 118445980
6-methylsulfonyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-quinoline
CID 71844826
1-[(2-methylnaphthalen-1-yl)methyl]-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 71911437
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 134030103
(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872666
1-methyl-5-methylsulfonyl-2,3-dihydroindole
CID 90176022
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 18150080
ethane;1-ethyl-6-methyl-3,4-dihydro-2H-quinoline
CID 143643901
1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 55874082
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110319606
1-(4-methylphenyl)sulfonyl-6-pyridin-3-yl-3,4-dihydro-2H-quinoline
CID 118714841
N,N-diethyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 26567307

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 55663040) is 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is Cc1ccc(-c2nn(CN3CCCc4cc(S(C)(=O)=O)ccc43)c(=S)o2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is MTVWJIMTPOQNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-14-5-7-15(8-6-14)19-21-23(20(27)26-19)13-22-11-3-4-16-12-17(28(2,24)25)9-10-18(16)22/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 415.54 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 55663040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).