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

C18H27Cl2N5O2S — CID 120808918

IUPAC4-[5-[3-(aminomethyl)-3-methylpyrrolidine-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)N1CCC(C)(CN)C1.Cl.Cl
InChIInChI=1S/C18H25N5O2S.2ClH/c1-10-11(2)21-22(5)16(24)13(10)15-20-12(3)14(26-15)17(25)23-7-6-18(4,8-19)9-23;;/h6-9,19H2,1-5H3;2*1H
InChIKeyGYPRFTVXAZJHTQ-UHFFFAOYSA-N
MW448.42 g/mol
LogP2.48
Rot. Bonds3

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

4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride (PubChem CID 120808918) has the molecular formula C18H27Cl2N5O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is 4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride.

Molecular Properties

Compound Name4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
PubChem CID120808918
Molecular FormulaC18H27Cl2N5O2S
Molecular Weight448.42 g/mol
Exact Mass447.13
IUPAC Name4-[5-[3-(aminomethyl)-3-methylpyrrolidine-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)N1CCC(C)(CN)C1.Cl.Cl
InChIInChI=1S/C18H25N5O2S.2ClH/c1-10-11(2)21-22(5)16(24)13(10)15-20-12(3)14(26-15)17(25)23-7-6-18(4,8-19)9-23;;/h6-9,19H2,1-5H3;2*1H
InChIKeyGYPRFTVXAZJHTQ-UHFFFAOYSA-N
XLogP2.48
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
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
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807964
4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 119379156
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-ethyl-4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 120807368
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
4-[5-[2-(aminomethyl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 119467700
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
2,5,6-trimethyl-4-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 119650128
(2R)-1-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370522
4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 55573422
N-[2-(aminomethyl)cyclohexyl]-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119610624
N-cyclopropyl-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 39896132

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride?
The IUPAC name of 4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride (CID 120808918) is 4-[5-[3-(aminomethyl)-3-methylpyrrolidine-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-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride?
The canonical SMILES for 4-[5-[3-(aminomethyl)-3-methylpyrrolidine-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)N1CCC(C)(CN)C1.Cl.Cl.
What is the InChIKey of 4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride?
The InChIKey is GYPRFTVXAZJHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S.2ClH/c1-10-11(2)21-22(5)16(24)13(10)15-20-12(3)14(26-15)17(25)23-7-6-18(4,8-19)9-23;;/h6-9,19H2,1-5H3;2*1H.
What are the key properties of 4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride?
4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride has a molecular weight of 448.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride is sourced from PubChem (CID 120808918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).