2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole

C22H26N4O2S — CID 112801377

IUPAC2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CN3CCN(Cc4ccncc4)CC3)cs2)c1OC
InChIInChI=1S/C22H26N4O2S/c1-27-20-5-3-4-19(21(20)28-2)22-24-18(16-29-22)15-26-12-10-25(11-13-26)14-17-6-8-23-9-7-17/h3-9,16H,10-15H2,1-2H3
InChIKeyCVJRGIKECQBLPP-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.54
Rot. Bonds7

About 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole

2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 112801377) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID112801377
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CN3CCN(Cc4ccncc4)CC3)cs2)c1OC
InChIInChI=1S/C22H26N4O2S/c1-27-20-5-3-4-19(21(20)28-2)22-24-18(16-29-22)15-26-12-10-25(11-13-26)14-17-6-8-23-9-7-17/h3-9,16H,10-15H2,1-2H3
InChIKeyCVJRGIKECQBLPP-UHFFFAOYSA-N
XLogP3.54
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylpiperidin-3-amine
CID 119918228
2-(2,3-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 145341916
N-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60672836
ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
CID 39981170
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole
CID 46100892
(2R,5R)-4-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylmorpholine
CID 95160165
4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-thiazole
CID 22195952
N-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 82515969
(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483246
1-(2-chlorophenyl)-4-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]tetrazol-5-one
CID 46583665
2-(2,3-dimethoxyphenyl)-4-[(2-methylsulfonylbenzimidazol-1-yl)methyl]-1,3-thiazole
CID 30835362

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole (CID 112801377) is 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole is COc1cccc(-c2nc(CN3CCN(Cc4ccncc4)CC3)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is CVJRGIKECQBLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-27-20-5-3-4-19(21(20)28-2)22-24-18(16-29-22)15-26-12-10-25(11-13-26)14-17-6-8-23-9-7-17/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole?
2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 410.54 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 112801377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).