3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole

C14H18N4O4S — CID 100629745

IUPAC3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1ccc(O[C@H]2CCN(S(=O)(=O)c3c(C)noc3C)C2)nn1
InChIInChI=1S/C14H18N4O4S/c1-9-4-5-13(16-15-9)21-12-6-7-18(8-12)23(19,20)14-10(2)17-22-11(14)3/h4-5,12H,6-8H2,1-3H3/t12-/m0/s1
InChIKeyVKLWRFINIPAPBY-LBPRGKRZSA-N
MW338.39 g/mol
LogP1.23
Rot. Bonds4

About 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 100629745) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole
PubChem CID100629745
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1ccc(O[C@H]2CCN(S(=O)(=O)c3c(C)noc3C)C2)nn1
InChIInChI=1S/C14H18N4O4S/c1-9-4-5-13(16-15-9)21-12-6-7-18(8-12)23(19,20)14-10(2)17-22-11(14)3/h4-5,12H,6-8H2,1-3H3/t12-/m0/s1
InChIKeyVKLWRFINIPAPBY-LBPRGKRZSA-N
XLogP1.23
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dimethyl-4-[(3R)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]sulfonyl-1,2-oxazole
CID 100643933
3-methyl-6-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638915
3-(1-cyclopropylsulfonylpyrrolidin-3-yl)oxy-6-methylpyridazine
CID 91627439
3-methyl-6-[(3S)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 100629815
3-methyl-6-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 90638978
3-methyl-6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxypyridazine
CID 100629708
4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100630089
3-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyridazine
CID 90638929
4-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 122259149
8-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylquinoline
CID 91627435
5-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 100630109
3-methyl-6-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]oxypyridazine
CID 91627446

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole (CID 100629745) is 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole is Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3c(C)noc3C)C2)nn1.
What is the InChIKey of 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is VKLWRFINIPAPBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-9-4-5-13(16-15-9)21-12-6-7-18(8-12)23(19,20)14-10(2)17-22-11(14)3/h4-5,12H,6-8H2,1-3H3/t12-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 338.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 100629745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).