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

C19H25N3O4S — CID 47565639

IUPAC2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCCCCc1nc(CS(=O)(=O)C(C)C(=O)N2CCCc3ccccc32)no1
InChIInChI=1S/C19H25N3O4S/c1-3-4-11-18-20-17(21-26-18)13-27(24,25)14(2)19(23)22-12-7-9-15-8-5-6-10-16(15)22/h5-6,8,10,14H,3-4,7,9,11-13H2,1-2H3
InChIKeySKDIRHBDVLASQZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.69
Rot. Bonds7

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

2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 47565639) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID47565639
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCCCCc1nc(CS(=O)(=O)C(C)C(=O)N2CCCc3ccccc32)no1
InChIInChI=1S/C19H25N3O4S/c1-3-4-11-18-20-17(21-26-18)13-27(24,25)14(2)19(23)22-12-7-9-15-8-5-6-10-16(15)22/h5-6,8,10,14H,3-4,7,9,11-13H2,1-2H3
InChIKeySKDIRHBDVLASQZ-UHFFFAOYSA-N
XLogP2.69
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroindol-1-yl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 50801330
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55704982
N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2,3-dihydroindole-1-carboxamide
CID 52826046
3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
CID 78876855
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(R)-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinyl]ethanone
CID 95329237
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(S)-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinyl]ethanone
CID 95329238
(2S)-2-[(1-cyclopropyltetrazol-5-yl)methylsulfonyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 51947031
1-(8-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-methylsulfonylpropan-1-one
CID 115970115
(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-propan-2-ylsulfonylpropanamide
CID 94670013
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 18158149
N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]propane-1-sulfonamide
CID 110351767

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 47565639) is 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is CCCCc1nc(CS(=O)(=O)C(C)C(=O)N2CCCc3ccccc32)no1.
What is the InChIKey of 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is SKDIRHBDVLASQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-4-11-18-20-17(21-26-18)13-27(24,25)14(2)19(23)22-12-7-9-15-8-5-6-10-16(15)22/h5-6,8,10,14H,3-4,7,9,11-13H2,1-2H3.
What are the key properties of 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 391.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 47565639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).