2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone

C21H24N3O2S2+ — CID 9267280

IUPAC2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CC[NH+](Cc4cccs4)CC3)cs2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-26-18-6-4-16(5-7-18)21-22-17(15-28-21)13-20(25)24-10-8-23(9-11-24)14-19-3-2-12-27-19/h2-7,12,15H,8-11,13-14H2,1H3/p+1
InChIKeyRVYZNNFGVKHFRG-UHFFFAOYSA-O
MW414.58 g/mol
LogP2.35
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9267280) has the molecular formula C21H24N3O2S2+ and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9267280
Molecular FormulaC21H24N3O2S2+
Molecular Weight414.58 g/mol
Exact Mass414.13
IUPAC Name2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESCOc1ccc(-c2nc(CC(=O)N3CC[NH+](Cc4cccs4)CC3)cs2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-26-18-6-4-16(5-7-18)21-22-17(15-28-21)13-20(25)24-10-8-23(9-11-24)14-19-3-2-12-27-19/h2-7,12,15H,8-11,13-14H2,1H3/p+1
InChIKeyRVYZNNFGVKHFRG-UHFFFAOYSA-O
XLogP2.35
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 40820049
2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 7131789
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 43026526
(3R)-1-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 9395795
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 119402790
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 17398411
1-(azepan-1-yl)-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080861
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethanone
CID 39080929
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55822311
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 30474573
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 9267280) is 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone is COc1ccc(-c2nc(CC(=O)N3CC[NH+](Cc4cccs4)CC3)cs2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is RVYZNNFGVKHFRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O2S2/c1-26-18-6-4-16(5-7-18)21-22-17(15-28-21)13-20(25)24-10-8-23(9-11-24)14-19-3-2-12-27-19/h2-7,12,15H,8-11,13-14H2,1H3/p+1.
What are the key properties of 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 414.58 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9267280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).