2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one

C22H26FN5O4S2 — CID 71066135

IUPAC2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one
SMILESCc1cc(F)cc(-n2ncc(N3CCN(S(C)(=O)=O)CC3)c(OCCc3scnc3C)c2=O)c1
InChIInChI=1S/C22H26FN5O4S2/c1-15-10-17(23)12-18(11-15)28-22(29)21(32-9-4-20-16(2)24-14-33-20)19(13-25-28)26-5-7-27(8-6-26)34(3,30)31/h10-14H,4-9H2,1-3H3
InChIKeyUPHFCHSVVYOHQY-UHFFFAOYSA-N
MW507.61 g/mol
LogP2.15
Rot. Bonds7

About 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one

2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one (PubChem CID 71066135) has the molecular formula C22H26FN5O4S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one
PubChem CID71066135
Molecular FormulaC22H26FN5O4S2
Molecular Weight507.61 g/mol
Exact Mass507.14
IUPAC Name2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one
SMILESCc1cc(F)cc(-n2ncc(N3CCN(S(C)(=O)=O)CC3)c(OCCc3scnc3C)c2=O)c1
InChIInChI=1S/C22H26FN5O4S2/c1-15-10-17(23)12-18(11-15)28-22(29)21(32-9-4-20-16(2)24-14-33-20)19(13-25-28)26-5-7-27(8-6-26)34(3,30)31/h10-14H,4-9H2,1-3H3
InChIKeyUPHFCHSVVYOHQY-UHFFFAOYSA-N
XLogP2.15
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one?
The IUPAC name of 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one (CID 71066135) is 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one.
What is the SMILES notation for 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one?
The canonical SMILES for 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one is Cc1cc(F)cc(-n2ncc(N3CCN(S(C)(=O)=O)CC3)c(OCCc3scnc3C)c2=O)c1.
What is the InChIKey of 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one?
The InChIKey is UPHFCHSVVYOHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S2/c1-15-10-17(23)12-18(11-15)28-22(29)21(32-9-4-20-16(2)24-14-33-20)19(13-25-28)26-5-7-27(8-6-26)34(3,30)31/h10-14H,4-9H2,1-3H3.
What are the key properties of 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one?
2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one has a molecular weight of 507.61 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylphenyl)-5-(4-methylsulfonylpiperazin-1-yl)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazin-3-one is sourced from PubChem (CID 71066135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).