3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine

C13H17N5O3S — CID 100640808

IUPAC3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](Oc3cccnn3)C2)c1
InChIInChI=1S/C13H17N5O3S/c1-17-9-13(14-10-17)22(19,20)18-7-3-4-11(8-18)21-12-5-2-6-15-16-12/h2,5-6,9-11H,3-4,7-8H2,1H3/t11-/m0/s1
InChIKeyIONVQCKBTLBNHK-NSHDSACASA-N
MW323.38 g/mol
LogP0.44
Rot. Bonds4

About 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine

3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine (PubChem CID 100640808) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine.

Molecular Properties

Compound Name3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine
PubChem CID100640808
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](Oc3cccnn3)C2)c1
InChIInChI=1S/C13H17N5O3S/c1-17-9-13(14-10-17)22(19,20)18-7-3-4-11(8-18)21-12-5-2-6-15-16-12/h2,5-6,9-11H,3-4,7-8H2,1H3/t11-/m0/s1
InChIKeyIONVQCKBTLBNHK-NSHDSACASA-N
XLogP0.44
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine?
The IUPAC name of 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine (CID 100640808) is 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine.
What is the SMILES notation for 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine?
The canonical SMILES for 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine is Cn1cnc(S(=O)(=O)N2CCC[C@H](Oc3cccnn3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine?
The InChIKey is IONVQCKBTLBNHK-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-17-9-13(14-10-17)22(19,20)18-7-3-4-11(8-18)21-12-5-2-6-15-16-12/h2,5-6,9-11H,3-4,7-8H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine?
3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine has a molecular weight of 323.38 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine is sourced from PubChem (CID 100640808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).