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

C24H23N5O3S — CID 90670275

IUPAC[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCNCC5)c4)nn23)cc1
InChIInChI=1S/C24H23N5O3S/c1-33(31,32)20-7-5-17(6-8-20)22-16-26-23-10-9-21(27-29(22)23)18-3-2-4-19(15-18)24(30)28-13-11-25-12-14-28/h2-10,15-16,25H,11-14H2,1H3
InChIKeyKVRZGVXCJCYREK-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.51
Rot. Bonds4

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

[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 90670275) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID90670275
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCNCC5)c4)nn23)cc1
InChIInChI=1S/C24H23N5O3S/c1-33(31,32)20-7-5-17(6-8-20)22-16-26-23-10-9-21(27-29(22)23)18-3-2-4-19(15-18)24(30)28-13-11-25-12-14-28/h2-10,15-16,25H,11-14H2,1H3
InChIKeyKVRZGVXCJCYREK-UHFFFAOYSA-N
XLogP2.51
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-piperazin-1-ylmethanone?
The IUPAC name of [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone (CID 90670275) is [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone is CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)N5CCNCC5)c4)nn23)cc1.
What is the InChIKey of [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is KVRZGVXCJCYREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-33(31,32)20-7-5-17(6-8-20)22-16-26-23-10-9-21(27-29(22)23)18-3-2-4-19(15-18)24(30)28-13-11-25-12-14-28/h2-10,15-16,25H,11-14H2,1H3.
What are the key properties of [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone?
[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 461.55 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 90670275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).