2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one

C17H20N4O3S — CID 166280305

IUPAC2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CC2(CC2)CO1
InChIInChI=1S/C17H20N4O3S/c1-9-10(2)19-20(4)15(22)12(9)14-18-11(3)13(25-14)16(23)21-7-17(5-6-17)8-24-21/h5-8H2,1-4H3
InChIKeyVPASIKOFENJFRZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.00
Rot. Bonds2

About 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one

2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one (PubChem CID 166280305) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one.

Molecular Properties

Compound Name2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one
PubChem CID166280305
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CC2(CC2)CO1
InChIInChI=1S/C17H20N4O3S/c1-9-10(2)19-20(4)15(22)12(9)14-18-11(3)13(25-14)16(23)21-7-17(5-6-17)8-24-21/h5-8H2,1-4H3
InChIKeyVPASIKOFENJFRZ-UHFFFAOYSA-N
XLogP2.00
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 120808919
4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 120808918
N-cyclopropyl-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 39896132
(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370522
2,5,6-trimethyl-4-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 119650128
4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 139001623
4-[5-[2-(aminomethyl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 119467700
4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 119379156
N-cycloheptyl-N,4-dimethyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 48529253
4-methyl-N-pyrrolidin-3-yl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 119451532
N-(2,5-dimethylpyrazol-3-yl)-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 60573724
2-cyclopropyl-2-[[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 119213229

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one?
The IUPAC name of 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one (CID 166280305) is 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one.
What is the SMILES notation for 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one?
The canonical SMILES for 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one is Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CC2(CC2)CO1.
What is the InChIKey of 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one?
The InChIKey is VPASIKOFENJFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-9-10(2)19-20(4)15(22)12(9)14-18-11(3)13(25-14)16(23)21-7-17(5-6-17)8-24-21/h5-8H2,1-4H3.
What are the key properties of 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one?
2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one has a molecular weight of 360.44 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-4-[4-methyl-5-(5-oxa-6-azaspiro[2.4]heptane-6-carbonyl)-1,3-thiazol-2-yl]pyridazin-3-one is sourced from PubChem (CID 166280305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).