4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one

C19H20Cl2N6O2 — CID 134236235

IUPAC4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCN(Cc3nc(-c4ccc(Cl)cc4)no3)C2)c(Cl)c1=O
InChIInChI=1S/C19H20Cl2N6O2/c1-26-19(28)17(21)15(9-22-26)23-14-3-2-8-27(10-14)11-16-24-18(25-29-16)12-4-6-13(20)7-5-12/h4-7,9,14,23H,2-3,8,10-11H2,1H3
InChIKeyLWMPSASTDTVXPT-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.21
Rot. Bonds5

About 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one

4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one (PubChem CID 134236235) has the molecular formula C19H20Cl2N6O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
PubChem CID134236235
Molecular FormulaC19H20Cl2N6O2
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Name4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCN(Cc3nc(-c4ccc(Cl)cc4)no3)C2)c(Cl)c1=O
InChIInChI=1S/C19H20Cl2N6O2/c1-26-19(28)17(21)15(9-22-26)23-14-3-2-8-27(10-14)11-16-24-18(25-29-16)12-4-6-13(20)7-5-12/h4-7,9,14,23H,2-3,8,10-11H2,1H3
InChIKeyLWMPSASTDTVXPT-UHFFFAOYSA-N
XLogP3.21
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one (CID 134236235) is 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one is Cn1ncc(NC2CCCN(Cc3nc(-c4ccc(Cl)cc4)no3)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is LWMPSASTDTVXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O2/c1-26-19(28)17(21)15(9-22-26)23-14-3-2-8-27(10-14)11-16-24-18(25-29-16)12-4-6-13(20)7-5-12/h4-7,9,14,23H,2-3,8,10-11H2,1H3.
What are the key properties of 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 435.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 134236235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).