2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C21H21N3O2S — CID 42972144

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(Sc1nnc(Cc2ccccc2)o1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H21N3O2S/c1-15(20(25)24-13-7-11-17-10-5-6-12-18(17)24)27-21-23-22-19(26-21)14-16-8-3-2-4-9-16/h2-6,8-10,12,15H,7,11,13-14H2,1H3
InChIKeyXXWUXPRGPKUGAY-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.12
Rot. Bonds5

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 42972144) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID42972144
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(Sc1nnc(Cc2ccccc2)o1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H21N3O2S/c1-15(20(25)24-13-7-11-17-10-5-6-12-18(17)24)27-21-23-22-19(26-21)14-16-8-3-2-4-9-16/h2-6,8-10,12,15H,7,11,13-14H2,1H3
InChIKeyXXWUXPRGPKUGAY-UHFFFAOYSA-N
XLogP4.12
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3878709
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 29375917
1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 43015535
1-(3,4-dihydro-2H-quinolin-1-yl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)propan-1-one
CID 45106938
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 29248826
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 7981761
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7661232
(2S)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 51683488
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
N-benzyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108990709
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 2448958
N-benzyl-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42885683

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 42972144) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is CC(Sc1nnc(Cc2ccccc2)o1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is XXWUXPRGPKUGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15(20(25)24-13-7-11-17-10-5-6-12-18(17)24)27-21-23-22-19(26-21)14-16-8-3-2-4-9-16/h2-6,8-10,12,15H,7,11,13-14H2,1H3.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 379.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 42972144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).