[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone

C25H24N4O3S — CID 90670273

IUPAC[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCCCC5)c4)nn23)cc1
InChIInChI=1S/C25H24N4O3S/c1-33(31,32)21-10-8-18(9-11-21)23-17-26-24-13-12-22(27-29(23)24)19-6-5-7-20(16-19)25(30)28-14-3-2-4-15-28/h5-13,16-17H,2-4,14-15H2,1H3
InChIKeyGKWRVRGTHDCVSU-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.09
Rot. Bonds4

About [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone

[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 90670273) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID90670273
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCCCC5)c4)nn23)cc1
InChIInChI=1S/C25H24N4O3S/c1-33(31,32)21-10-8-18(9-11-21)23-17-26-24-13-12-22(27-29(23)24)19-6-5-7-20(16-19)25(30)28-14-3-2-4-15-28/h5-13,16-17H,2-4,14-15H2,1H3
InChIKeyGKWRVRGTHDCVSU-UHFFFAOYSA-N
XLogP4.09
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone (CID 90670273) is [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone is CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCCCC5)c4)nn23)cc1.
What is the InChIKey of [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is GKWRVRGTHDCVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-33(31,32)21-10-8-18(9-11-21)23-17-26-24-13-12-22(27-29(23)24)19-6-5-7-20(16-19)25(30)28-14-3-2-4-15-28/h5-13,16-17H,2-4,14-15H2,1H3.
What are the key properties of [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone?
[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 460.56 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 90670273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).