[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C22H24N4O2S — CID 55629311

IUPAC[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2nc(C(=O)N3CCN(Cc4cccnc4)CC3)cs2)cc1
InChIInChI=1S/C22H24N4O2S/c1-2-28-19-7-5-18(6-8-19)21-24-20(16-29-21)22(27)26-12-10-25(11-13-26)15-17-4-3-9-23-14-17/h3-9,14,16H,2,10-13,15H2,1H3
InChIKeyWBYMGTKGXCXCEI-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.56
Rot. Bonds6

About [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55629311) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID55629311
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2nc(C(=O)N3CCN(Cc4cccnc4)CC3)cs2)cc1
InChIInChI=1S/C22H24N4O2S/c1-2-28-19-7-5-18(6-8-19)21-24-20(16-29-21)22(27)26-12-10-25(11-13-26)15-17-4-3-9-23-14-17/h3-9,14,16H,2,10-13,15H2,1H3
InChIKeyWBYMGTKGXCXCEI-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55618001
1-[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55615545
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55405887
(4-aminopiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119373031
N-(2-chlorophenyl)-2-[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
CID 39440649
(6-ethoxy-1H-indol-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55822131
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 46067944
[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 121059808
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 2738705
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 75463650
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 120659131

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 55629311) is [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is CCOc1ccc(-c2nc(C(=O)N3CCN(Cc4cccnc4)CC3)cs2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is WBYMGTKGXCXCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-2-28-19-7-5-18(6-8-19)21-24-20(16-29-21)22(27)26-12-10-25(11-13-26)15-17-4-3-9-23-14-17/h3-9,14,16H,2,10-13,15H2,1H3.
What are the key properties of [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 408.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55629311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).