N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide

C15H22N4O3S — CID 100622864

IUPACN-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CC[C@@H](Oc2cccnn2)C1
InChIInChI=1S/C15H22N4O3S/c1-11(20)17-13(6-9-23-2)15(21)19-8-5-12(10-19)22-14-4-3-7-16-18-14/h3-4,7,12-13H,5-6,8-10H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyFGCRJTDAOOYHDB-OLZOCXBDSA-N
MW338.43 g/mol
LogP0.71
Rot. Bonds7

About N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide

N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide (PubChem CID 100622864) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide
PubChem CID100622864
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC NameN-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CC[C@@H](Oc2cccnn2)C1
InChIInChI=1S/C15H22N4O3S/c1-11(20)17-13(6-9-23-2)15(21)19-8-5-12(10-19)22-14-4-3-7-16-18-14/h3-4,7,12-13H,5-6,8-10H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyFGCRJTDAOOYHDB-OLZOCXBDSA-N
XLogP0.71
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
N-propan-2-yl-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
CID 90638477
N-[4-methylsulfanyl-1-oxo-1-(3-quinolin-2-yloxyazetidin-1-yl)butan-2-yl]acetamide
CID 122250483
(2R)-2-hydroxy-2-phenyl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]ethanone
CID 100622951
N-[(2R)-1-[(3R)-3-[3-(dimethylamino)pyrazin-2-yl]oxypiperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 100658901
N-(2-methoxyethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
CID 91627281
2-[2-oxo-2-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]ethyl]pyridazin-3-one
CID 100622926
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
(4-methylpiperazin-1-yl)-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]methanone
CID 100624368
2,2,2-trifluoro-1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 159511918
N-cycloheptyl-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
CID 90638486
(4-phenylphenyl)-(3-pyridazin-3-yloxypyrrolidin-1-yl)methanone
CID 90638273

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide (CID 100622864) is N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide is CSCC[C@H](NC(C)=O)C(=O)N1CC[C@@H](Oc2cccnn2)C1.
What is the InChIKey of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide?
The InChIKey is FGCRJTDAOOYHDB-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-11(20)17-13(6-9-23-2)15(21)19-8-5-12(10-19)22-14-4-3-7-16-18-14/h3-4,7,12-13H,5-6,8-10H2,1-2H3,(H,17,20)/t12-,13+/m1/s1.
What are the key properties of N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide?
N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide has a molecular weight of 338.43 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfanyl-1-oxo-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 100622864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).