4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one

C21H24N4O2S2 — CID 139001623

IUPAC4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CC(C)(C)C1c1cccs1
InChIInChI=1S/C21H24N4O2S2/c1-11-12(2)23-24(6)19(26)15(11)18-22-13(3)16(29-18)20(27)25-10-21(4,5)17(25)14-8-7-9-28-14/h7-9,17H,10H2,1-6H3
InChIKeyZVLBPGRIPPIKGZ-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.11
Rot. Bonds3

About 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one

4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one (PubChem CID 139001623) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one.

Molecular Properties

Compound Name4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
PubChem CID139001623
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Name4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CC(C)(C)C1c1cccs1
InChIInChI=1S/C21H24N4O2S2/c1-11-12(2)23-24(6)19(26)15(11)18-22-13(3)16(29-18)20(27)25-10-21(4,5)17(25)14-8-7-9-28-14/h7-9,17H,10H2,1-6H3
InChIKeyZVLBPGRIPPIKGZ-UHFFFAOYSA-N
XLogP4.11
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(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
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
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-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 55573422
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
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035619

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The IUPAC name of 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) is 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one.
What is the SMILES notation for 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The canonical SMILES for 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one is Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CC(C)(C)C1c1cccs1.
What is the InChIKey of 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
The InChIKey is ZVLBPGRIPPIKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-11-12(2)23-24(6)19(26)15(11)18-22-13(3)16(29-18)20(27)25-10-21(4,5)17(25)14-8-7-9-28-14/h7-9,17H,10H2,1-6H3.
What are the key properties of 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one?
4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one has a molecular weight of 428.58 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-dimethyl-2-thiophen-2-ylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one is sourced from PubChem (CID 139001623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).