3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one

C21H24N6O3 — CID 112831993

IUPAC3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4c(C)c(C)n[nH]c4=O)CC3)n2)cc1
InChIInChI=1S/C21H24N6O3/c1-13-4-6-16(7-5-13)19-22-17(30-25-19)12-26-8-10-27(11-9-26)21(29)18-14(2)15(3)23-24-20(18)28/h4-7H,8-12H2,1-3H3,(H,24,28)
InChIKeyRJKBYVNWOGLMFO-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.70
Rot. Bonds4

About 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one

3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 112831993) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID112831993
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4c(C)c(C)n[nH]c4=O)CC3)n2)cc1
InChIInChI=1S/C21H24N6O3/c1-13-4-6-16(7-5-13)19-22-17(30-25-19)12-26-8-10-27(11-9-26)21(29)18-14(2)15(3)23-24-20(18)28/h4-7H,8-12H2,1-3H3,(H,24,28)
InChIKeyRJKBYVNWOGLMFO-UHFFFAOYSA-N
XLogP1.70
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 16606413
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(2,3,5-trichloro-6-hydroxyphenyl)methanone
CID 112821072
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
CID 24611531
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55746589
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 24611543
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one (CID 112831993) is 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one is Cc1ccc(-c2noc(CN3CCN(C(=O)c4c(C)c(C)n[nH]c4=O)CC3)n2)cc1.
What is the InChIKey of 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is RJKBYVNWOGLMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13-4-6-16(7-5-13)19-22-17(30-25-19)12-26-8-10-27(11-9-26)21(29)18-14(2)15(3)23-24-20(18)28/h4-7H,8-12H2,1-3H3,(H,24,28).
What are the key properties of 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one?
3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 408.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 112831993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).