2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one

C21H25N5O2S2 — CID 47029944

IUPAC2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-13-14(2)23-24(4)20(27)17(13)19-22-15(3)18(30-19)21(28)26-8-6-25(7-9-26)11-16-5-10-29-12-16/h5,10,12H,6-9,11H2,1-4H3
InChIKeyTYFLHVCFRTZOND-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.85
Rot. Bonds4

About 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one

2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one (PubChem CID 47029944) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one.

Molecular Properties

Compound Name2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
PubChem CID47029944
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-13-14(2)23-24(4)20(27)17(13)19-22-15(3)18(30-19)21(28)26-8-6-25(7-9-26)11-16-5-10-29-12-16/h5,10,12H,6-9,11H2,1-4H3
InChIKeyTYFLHVCFRTZOND-UHFFFAOYSA-N
XLogP2.85
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9077341
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9092541
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 86905531
4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 120808919
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 37016360
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-[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-(thiophen-3-ylmethyl)piperazin-1-yl]-(3,4,6-trimethylthieno[2,3-b]pyridin-2-yl)methanone
CID 24643480
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 39979423
4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 119379156
N,N-diethyl-2-[4-(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 46547101

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one?
The IUPAC name of 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) is 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one.
What is the SMILES notation for 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one?
The canonical SMILES for 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one is Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one?
The InChIKey is TYFLHVCFRTZOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-13-14(2)23-24(4)20(27)17(13)19-22-15(3)18(30-19)21(28)26-8-6-25(7-9-26)11-16-5-10-29-12-16/h5,10,12H,6-9,11H2,1-4H3.
What are the key properties of 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one?
2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one has a molecular weight of 443.60 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-4-[4-methyl-5-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one is sourced from PubChem (CID 47029944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).