2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone

C22H25N3O3S — CID 155909362

IUPAC2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3C[C@@H](Cc4cc(C)no4)[C@@H](O)C3)cc(C)c2c1
InChIInChI=1S/C22H25N3O3S/c1-13-4-5-19-18(6-13)14(2)7-21(23-19)29-12-22(27)25-10-16(20(26)11-25)9-17-8-15(3)24-28-17/h4-8,16,20,26H,9-12H2,1-3H3/t16-,20+/m1/s1
InChIKeyFNTBEOWFKHUNPE-UZLBHIALSA-N
MW411.53 g/mol
LogP3.30
Rot. Bonds5

About 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone

2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 155909362) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID155909362
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3C[C@@H](Cc4cc(C)no4)[C@@H](O)C3)cc(C)c2c1
InChIInChI=1S/C22H25N3O3S/c1-13-4-5-19-18(6-13)14(2)7-21(23-19)29-12-22(27)25-10-16(20(26)11-25)9-17-8-15(3)24-28-17/h4-8,16,20,26H,9-12H2,1-3H3/t16-,20+/m1/s1
InChIKeyFNTBEOWFKHUNPE-UZLBHIALSA-N
XLogP3.30
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111947
2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)ethanone
CID 146044569
2-(4-aminophenyl)-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 154915507
(5-chloro-2-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134698089
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
(5-ethylthiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135098472
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 154915545
5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111792
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134699567
(5-chloro-2-fluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134708385

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone (CID 155909362) is 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone is Cc1ccc2nc(SCC(=O)N3C[C@@H](Cc4cc(C)no4)[C@@H](O)C3)cc(C)c2c1.
What is the InChIKey of 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is FNTBEOWFKHUNPE-UZLBHIALSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-13-4-5-19-18(6-13)14(2)7-21(23-19)29-12-22(27)25-10-16(20(26)11-25)9-17-8-15(3)24-28-17/h4-8,16,20,26H,9-12H2,1-3H3/t16-,20+/m1/s1.
What are the key properties of 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 411.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylquinolin-2-yl)sulfanyl-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155909362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).