4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile

C24H26N6O2S — CID 55573422

IUPAC4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H26N6O2S/c1-15-16(2)27-28(4)23(31)20(15)22-26-17(3)21(33-22)24(32)30-11-9-29(10-12-30)14-19-7-5-18(13-25)6-8-19/h5-8H,9-12,14H2,1-4H3
InChIKeyIAIGRXILANUUGE-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.66
Rot. Bonds4

About 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 55573422) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID55573422
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H26N6O2S/c1-15-16(2)27-28(4)23(31)20(15)22-26-17(3)21(33-22)24(32)30-11-9-29(10-12-30)14-19-7-5-18(13-25)6-8-19/h5-8H,9-12,14H2,1-4H3
InChIKeyIAIGRXILANUUGE-UHFFFAOYSA-N
XLogP2.66
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342307
4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 24543621
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-[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
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9077341
4-[5-(3-aminopiperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 119379156
4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 46636607
N-(4-ethylphenyl)-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 39004841
2,5,6-trimethyl-4-[4-methyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]pyridazin-3-one
CID 119650128
4-methyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 55967107

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 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) is 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile is Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is IAIGRXILANUUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-15-16(2)27-28(4)23(31)20(15)22-26-17(3)21(33-22)24(32)30-11-9-29(10-12-30)14-19-7-5-18(13-25)6-8-19/h5-8H,9-12,14H2,1-4H3.
What are the key properties of 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 462.58 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55573422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).