4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride

C17H25Cl2N5O2S — CID 119379156

IUPAC4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCCC(N)C1.Cl.Cl
InChIInChI=1S/C17H23N5O2S.2ClH/c1-9-10(2)20-21(4)16(23)13(9)15-19-11(3)14(25-15)17(24)22-7-5-6-12(18)8-22;;/h12H,5-8,18H2,1-4H3;2*1H
InChIKeyCKQUHXOMOWPQTQ-UHFFFAOYSA-N
MW434.39 g/mol
LogP2.24
Rot. Bonds2

About 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride

4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride (PubChem CID 119379156) has the molecular formula C17H25Cl2N5O2S and a molecular weight of 434.39 g/mol. Its IUPAC name is 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride.

Molecular Properties

Compound Name4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
PubChem CID119379156
Molecular FormulaC17H25Cl2N5O2S
Molecular Weight434.39 g/mol
Exact Mass433.11
IUPAC Name4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCCC(N)C1.Cl.Cl
InChIInChI=1S/C17H23N5O2S.2ClH/c1-9-10(2)20-21(4)16(23)13(9)15-19-11(3)14(25-15)17(24)22-7-5-6-12(18)8-22;;/h12H,5-8,18H2,1-4H3;2*1H
InChIKeyCKQUHXOMOWPQTQ-UHFFFAOYSA-N
XLogP2.24
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 120808918
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-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 120808919
N-cyclopropyl-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 39896132
N-cycloheptyl-N,4-dimethyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 48529253
N-[2-(aminomethyl)cyclohexyl]-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119610624
4-methyl-N-pyrrolidin-3-yl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119451531
4-methyl-N-pyrrolidin-3-yl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 119451532
N-[1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-3-phenylpropanamide
CID 55965592
2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 47029944

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride?
The IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride (CID 119379156) is 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride.
What is the SMILES notation for 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride?
The canonical SMILES for 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride is Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCCC(N)C1.Cl.Cl.
What is the InChIKey of 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride?
The InChIKey is CKQUHXOMOWPQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S.2ClH/c1-9-10(2)20-21(4)16(23)13(9)15-19-11(3)14(25-15)17(24)22-7-5-6-12(18)8-22;;/h12H,5-8,18H2,1-4H3;2*1H.
What are the key properties of 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride?
4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride has a molecular weight of 434.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride is sourced from PubChem (CID 119379156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).