[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C16H24N4O4S — CID 100626916

IUPAC[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCc1ccc(O[C@H]2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)nn1
InChIInChI=1S/C16H24N4O4S/c1-12-3-4-15(18-17-12)24-14-7-8-19(11-14)16(21)13-5-9-20(10-6-13)25(2,22)23/h3-4,13-14H,5-11H2,1-2H3/t14-/m0/s1
InChIKeyDIGCZALWMXODHS-AWEZNQCLSA-N
MW368.46 g/mol
LogP0.44
Rot. Bonds4

About [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 100626916) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID100626916
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCc1ccc(O[C@H]2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)nn1
InChIInChI=1S/C16H24N4O4S/c1-12-3-4-15(18-17-12)24-14-7-8-19(11-14)16(21)13-5-9-20(10-6-13)25(2,22)23/h3-4,13-14H,5-11H2,1-2H3/t14-/m0/s1
InChIKeyDIGCZALWMXODHS-AWEZNQCLSA-N
XLogP0.44
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone with MolForge

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Related Compounds

[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 100628592
[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 171704720
1-[4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 100630799
3-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxy-6-methylpyridazine
CID 91627439
[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90638724
[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 100642537
(3,5-dimethylphenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638646
N-cyclopentyl-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carboxamide
CID 90638897
2-ethoxy-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]ethanone
CID 91627331
N-(2-chloroethyl)-3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carboxamide
CID 90638896
N-methyl-N-[2-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 90559659
(3,5-dimethoxyphenyl)-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100626116

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 100626916) is [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is Cc1ccc(O[C@H]2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)nn1.
What is the InChIKey of [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is DIGCZALWMXODHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-12-3-4-15(18-17-12)24-14-7-8-19(11-14)16(21)13-5-9-20(10-6-13)25(2,22)23/h3-4,13-14H,5-11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 368.46 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 100626916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).