4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one

C13H18ClN3O2S — CID 97324839

IUPAC4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one
SMILESCn1ncc(N[C@@H]2CCO[C@]3(CCSC3)C2)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O2S/c1-17-12(18)11(14)10(7-15-17)16-9-2-4-19-13(6-9)3-5-20-8-13/h7,9,16H,2-6,8H2,1H3/t9-,13-/m1/s1
InChIKeyVAEKJEJPNOGREH-NOZJJQNGSA-N
MW315.83 g/mol
LogP1.90
Rot. Bonds2

About 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one

4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one (PubChem CID 97324839) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one
PubChem CID97324839
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one
SMILESCn1ncc(N[C@@H]2CCO[C@]3(CCSC3)C2)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O2S/c1-17-12(18)11(14)10(7-15-17)16-9-2-4-19-13(6-9)3-5-20-8-13/h7,9,16H,2-6,8H2,1H3/t9-,13-/m1/s1
InChIKeyVAEKJEJPNOGREH-NOZJJQNGSA-N
XLogP1.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-methyl-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one
CID 97324840
4-chloro-5-(cyclopentylamino)-2-methylpyridazin-3-one
CID 33286886
4-chloro-2-methyl-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 113222223
N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900190
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505
N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79901635
5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine
CID 97235132
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazin-2-amine
CID 75482481
N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903734
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933
1-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)pyrrolidine-2,5-dione
CID 79903697

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one (CID 97324839) is 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one is Cn1ncc(N[C@@H]2CCO[C@]3(CCSC3)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one?
The InChIKey is VAEKJEJPNOGREH-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-17-12(18)11(14)10(7-15-17)16-9-2-4-19-13(6-9)3-5-20-8-13/h7,9,16H,2-6,8H2,1H3/t9-,13-/m1/s1.
What are the key properties of 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one?
4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one has a molecular weight of 315.83 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]pyridazin-3-one is sourced from PubChem (CID 97324839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).