N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide

C24H25N5O3S — CID 90670287

IUPACN-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1
InChIInChI=1S/C24H25N5O3S/c1-28(2)14-13-25-24(30)19-6-4-5-18(15-19)21-11-12-23-26-16-22(29(23)27-21)17-7-9-20(10-8-17)33(3,31)32/h4-12,15-16H,13-14H2,1-3H3,(H,25,30)
InChIKeyCLHUMGVQOSUUOV-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.76
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide

N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide (PubChem CID 90670287) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide
PubChem CID90670287
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1
InChIInChI=1S/C24H25N5O3S/c1-28(2)14-13-25-24(30)19-6-4-5-18(15-19)21-11-12-23-26-16-22(29(23)27-21)17-7-9-20(10-8-17)33(3,31)32/h4-12,15-16H,13-14H2,1-3H3,(H,25,30)
InChIKeyCLHUMGVQOSUUOV-UHFFFAOYSA-N
XLogP2.76
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide (CID 90670287) is N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide is CN(C)CCNC(=O)c1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The InChIKey is CLHUMGVQOSUUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-28(2)14-13-25-24(30)19-6-4-5-18(15-19)21-11-12-23-26-16-22(29(23)27-21)17-7-9-20(10-8-17)33(3,31)32/h4-12,15-16H,13-14H2,1-3H3,(H,25,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 90670287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).