2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

C21H17N5O2S — CID 126929592

IUPAC2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=C(c1ccc2ncsc2c1)N1CC(Cn2nc(-c3ccncc3)ccc2=O)C1
InChIInChI=1S/C21H17N5O2S/c27-20-4-3-17(15-5-7-22-8-6-15)24-26(20)12-14-10-25(11-14)21(28)16-1-2-18-19(9-16)29-13-23-18/h1-9,13-14H,10-12H2
InChIKeyWYJLABYKPLDZRD-UHFFFAOYSA-N
MW403.47 g/mol
LogP2.69
Rot. Bonds4

About 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (PubChem CID 126929592) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
PubChem CID126929592
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESO=C(c1ccc2ncsc2c1)N1CC(Cn2nc(-c3ccncc3)ccc2=O)C1
InChIInChI=1S/C21H17N5O2S/c27-20-4-3-17(15-5-7-22-8-6-15)24-26(20)12-14-10-25(11-14)21(28)16-1-2-18-19(9-16)29-13-23-18/h1-9,13-14H,10-12H2
InChIKeyWYJLABYKPLDZRD-UHFFFAOYSA-N
XLogP2.69
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one with MolForge

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Related Compounds

2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-cyclopropylpyridazin-3-one
CID 126927217
2-[[1-(3-methoxy-2-methylindazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929639
3-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 121022585
2-[[1-(isoquinoline-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929610
N-[4-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)cyclohexyl]-1,3-benzothiazole-6-carboxamide
CID 126936529
2-[[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929646
N-cyclopentyl-3-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]azetidine-1-carboxamide
CID 126929617
2-[[1-(1-methylpiperidine-3-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929624
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
2-[[1-[(2-methylpyrimidin-5-yl)methyl]azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126929767
6-methyl-2-[[1-(quinoline-6-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126926956
6-pyridin-3-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126929268

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (CID 126929592) is 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is O=C(c1ccc2ncsc2c1)N1CC(Cn2nc(-c3ccncc3)ccc2=O)C1.
What is the InChIKey of 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The InChIKey is WYJLABYKPLDZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c27-20-4-3-17(15-5-7-22-8-6-15)24-26(20)12-14-10-25(11-14)21(28)16-1-2-18-19(9-16)29-13-23-18/h1-9,13-14H,10-12H2.
What are the key properties of 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one has a molecular weight of 403.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzothiazole-6-carbonyl)azetidin-3-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 126929592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).