(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone

C15H17N3O3S — CID 171945578

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C15H17N3O3S/c19-15(13-9-16-14-5-2-6-17-18(13)14)10-7-11-3-1-4-12(8-10)22(11,20)21/h2,5-6,9-12H,1,3-4,7-8H2
InChIKeyIGZGWNQHSZUZOI-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.66
Rot. Bonds2

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone (PubChem CID 171945578) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
PubChem CID171945578
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C15H17N3O3S/c19-15(13-9-16-14-5-2-6-17-18(13)14)10-7-11-3-1-4-12(8-10)22(11,20)21/h2,5-6,9-12H,1,3-4,7-8H2
InChIKeyIGZGWNQHSZUZOI-UHFFFAOYSA-N
XLogP1.66
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941715
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941722
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941723
(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941724
(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone
CID 171945528
Imidazo[1,2-b]pyridazin-3-yl(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945567
Imidazo[1,2-b]pyridazin-3-yl-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945568
(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 171945569
9-Azabicyclo[3.3.1]nonan-3-yl(imidazo[1,2-b]pyridazin-3-yl)methanone
CID 171945570
Imidazo[1,2-b]pyridazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945571
Tert-butyl 3-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945573
Imidazo[1,2-b]pyridazin-3-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945576

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone (CID 171945578) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone is O=C(c1cnc2cccnn12)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
The InChIKey is IGZGWNQHSZUZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-15(13-9-16-14-5-2-6-17-18(13)14)10-7-11-3-1-4-12(8-10)22(11,20)21/h2,5-6,9-12H,1,3-4,7-8H2.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone has a molecular weight of 319.39 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone is sourced from PubChem (CID 171945578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).