2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one

C20H27N3OS — CID 17432104

IUPAC2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2cc(C)c3cccc(C)c3n2)CC1
InChIInChI=1S/C20H27N3OS/c1-5-22-9-11-23(12-10-22)20(24)16(4)25-18-13-15(3)17-8-6-7-14(2)19(17)21-18/h6-8,13,16H,5,9-12H2,1-4H3
InChIKeyMWBCLVLKEAGQOD-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.50
Rot. Bonds4

About 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one

2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 17432104) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID17432104
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2cc(C)c3cccc(C)c3n2)CC1
InChIInChI=1S/C20H27N3OS/c1-5-22-9-11-23(12-10-22)20(24)16(4)25-18-13-15(3)17-8-6-7-14(2)19(17)21-18/h6-8,13,16H,5,9-12H2,1-4H3
InChIKeyMWBCLVLKEAGQOD-UHFFFAOYSA-N
XLogP3.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 4821234
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 9456586
(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7363766
(2R)-2-(4-methylquinolin-2-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 41138346
(2R)-N-benzyl-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-methylpropanamide
CID 7363763
(2S)-N-benzyl-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-methylpropanamide
CID 7363762
(2R)-N-cyclopentyl-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7743628
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7743634
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78763341
(2S)-N-(4-acetamidophenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363693
2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 2556642
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylethanone
CID 2500167

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 17432104) is 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)Sc2cc(C)c3cccc(C)c3n2)CC1.
What is the InChIKey of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is MWBCLVLKEAGQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-5-22-9-11-23(12-10-22)20(24)16(4)25-18-13-15(3)17-8-6-7-14(2)19(17)21-18/h6-8,13,16H,5,9-12H2,1-4H3.
What are the key properties of 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one?
2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 357.52 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylquinolin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 17432104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).