3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine

C18H23N3O3S — CID 90559757

IUPAC3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine
SMILESCc1cccc(CS(=O)(=O)N2CCC(Oc3ccc(C)nn3)CC2)c1
InChIInChI=1S/C18H23N3O3S/c1-14-4-3-5-16(12-14)13-25(22,23)21-10-8-17(9-11-21)24-18-7-6-15(2)19-20-18/h3-7,12,17H,8-11,13H2,1-2H3
InChIKeyFIPOFDHSEZGCHV-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.47
Rot. Bonds5

About 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine

3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine (PubChem CID 90559757) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine.

Molecular Properties

Compound Name3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine
PubChem CID90559757
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine
SMILESCc1cccc(CS(=O)(=O)N2CCC(Oc3ccc(C)nn3)CC2)c1
InChIInChI=1S/C18H23N3O3S/c1-14-4-3-5-16(12-14)13-25(22,23)21-10-8-17(9-11-21)24-18-7-6-15(2)19-20-18/h3-7,12,17H,8-11,13H2,1-2H3
InChIKeyFIPOFDHSEZGCHV-UHFFFAOYSA-N
XLogP2.47
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine?
The IUPAC name of 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine (CID 90559757) is 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine.
What is the SMILES notation for 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine?
The canonical SMILES for 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine is Cc1cccc(CS(=O)(=O)N2CCC(Oc3ccc(C)nn3)CC2)c1.
What is the InChIKey of 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine?
The InChIKey is FIPOFDHSEZGCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-14-4-3-5-16(12-14)13-25(22,23)21-10-8-17(9-11-21)24-18-7-6-15(2)19-20-18/h3-7,12,17H,8-11,13H2,1-2H3.
What are the key properties of 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine?
3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine has a molecular weight of 361.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[1-[(3-methylphenyl)methylsulfonyl]piperidin-4-yl]oxypyridazine is sourced from PubChem (CID 90559757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).