2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

C23H30N4O4S — CID 55452896

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)cs2)cc1OC
InChIInChI=1S/C23H30N4O4S/c1-30-19-6-5-17(13-20(19)31-2)23-24-18(16-32-23)14-21(28)27-11-9-25(10-12-27)15-22(29)26-7-3-4-8-26/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3
InChIKeyVKCUOVDXOKLWGS-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.14
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 55452896) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID55452896
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)cs2)cc1OC
InChIInChI=1S/C23H30N4O4S/c1-30-19-6-5-17(13-20(19)31-2)23-24-18(16-32-23)14-21(28)27-11-9-25(10-12-27)15-22(29)26-7-3-4-8-26/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3
InChIKeyVKCUOVDXOKLWGS-UHFFFAOYSA-N
XLogP2.14
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 39334602
4-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N,N-diethylpiperazine-1-sulfonamide
CID 41469372
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 46655966
(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119468701
ethyl 6-[4-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55599600
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 139008515
N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59698852
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080861
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-1-morpholin-4-ylethanone
CID 8693106

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (CID 55452896) is 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is COc1ccc(-c2nc(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)cs2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is VKCUOVDXOKLWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-30-19-6-5-17(13-20(19)31-2)23-24-18(16-32-23)14-21(28)27-11-9-25(10-12-27)15-22(29)26-7-3-4-8-26/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 458.58 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55452896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).