4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C21H26ClN3O4S — CID 168962902

IUPAC4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C21H26ClN3O4S/c22-20-19(23-12-15-2-1-9-29-14-15)13-24-25(21(20)26)18-5-3-16(4-6-18)17-7-10-30(27,28)11-8-17/h3-6,13,15,17,23H,1-2,7-12,14H2
InChIKeyGEXFCUVVQYLAKY-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.02
Rot. Bonds5

About 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168962902) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168962902
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C21H26ClN3O4S/c22-20-19(23-12-15-2-1-9-29-14-15)13-24-25(21(20)26)18-5-3-16(4-6-18)17-7-10-30(27,28)11-8-17/h3-6,13,15,17,23H,1-2,7-12,14H2
InChIKeyGEXFCUVVQYLAKY-UHFFFAOYSA-N
XLogP3.02
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964123
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-2-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-2-isoquinolin-6-yl-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964067
4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
CID 168963060
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557
4-chloro-5-(oxan-3-ylmethylamino)-2-phenylpyridazin-3-one;2-cyclopropyloxolane
CID 168964040
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;dihydrochloride
CID 175905576
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-piperidin-4-yloxyphenyl)pyridazin-3-one;hydrochloride
CID 168963123

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168962902) is 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(C2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is GEXFCUVVQYLAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c22-20-19(23-12-15-2-1-9-29-14-15)13-24-25(21(20)26)18-5-3-16(4-6-18)17-7-10-30(27,28)11-8-17/h3-6,13,15,17,23H,1-2,7-12,14H2.
What are the key properties of 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 451.98 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168962902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).