2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C19H20N4O4S — CID 126928252

IUPAC2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CN(S(=O)(=O)Cc3noc4ccccc34)C1)CCC2
InChIInChI=1S/C19H20N4O4S/c24-19-8-14-4-3-6-16(14)20-23(19)11-13-9-22(10-13)28(25,26)12-17-15-5-1-2-7-18(15)27-21-17/h1-2,5,7-8,13H,3-4,6,9-12H2
InChIKeyWMJKKWKANUHRBY-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.34
Rot. Bonds5

About 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126928252) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126928252
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CN(S(=O)(=O)Cc3noc4ccccc34)C1)CCC2
InChIInChI=1S/C19H20N4O4S/c24-19-8-14-4-3-6-16(14)20-23(19)11-13-9-22(10-13)28(25,26)12-17-15-5-1-2-7-18(15)27-21-17/h1-2,5,7-8,13H,3-4,6,9-12H2
InChIKeyWMJKKWKANUHRBY-UHFFFAOYSA-N
XLogP1.34
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

2-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928158
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one
CID 126941709
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
2-[[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126925075
2-[[1-(1-methylindazole-3-carbonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928146
2-[(1-benzylazetidin-3-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928895
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189
2-[[1-(4-methylphthalazin-1-yl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928678

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126928252) is 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CC1CN(S(=O)(=O)Cc3noc4ccccc34)C1)CCC2.
What is the InChIKey of 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is WMJKKWKANUHRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-19-8-14-4-3-6-16(14)20-23(19)11-13-9-22(10-13)28(25,26)12-17-15-5-1-2-7-18(15)27-21-17/h1-2,5,7-8,13H,3-4,6,9-12H2.
What are the key properties of 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 400.46 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126928252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).