2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole

C21H23ClN3OS+ — CID 8592232

IUPAC2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESCOc1cccc(N2CC[NH+](Cc3csc(-c4ccc(Cl)cc4)n3)CC2)c1
InChIInChI=1S/C21H22ClN3OS/c1-26-20-4-2-3-19(13-20)25-11-9-24(10-12-25)14-18-15-27-21(23-18)16-5-7-17(22)8-6-16/h2-8,13,15H,9-12,14H2,1H3/p+1
InChIKeyIYWIXWOXABPDGR-UHFFFAOYSA-O
MW400.96 g/mol
LogP3.38
Rot. Bonds5

About 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole

2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (PubChem CID 8592232) has the molecular formula C21H23ClN3OS+ and a molecular weight of 400.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
PubChem CID8592232
Molecular FormulaC21H23ClN3OS+
Molecular Weight400.96 g/mol
Exact Mass400.12
IUPAC Name2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESCOc1cccc(N2CC[NH+](Cc3csc(-c4ccc(Cl)cc4)n3)CC2)c1
InChIInChI=1S/C21H22ClN3OS/c1-26-20-4-2-3-19(13-20)25-11-9-24(10-12-25)14-18-15-27-21(23-18)16-5-7-17(22)8-6-16/h2-8,13,15H,9-12,14H2,1H3/p+1
InChIKeyIYWIXWOXABPDGR-UHFFFAOYSA-O
XLogP3.38
TPSA29.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-(4-methylphenyl)-1,3-thiazole
CID 22199471
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 9029221
2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol
CID 9346522
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9267280
2-(4-methoxyphenyl)-4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,3-thiazole
CID 8754074
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7882402
2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 7774446
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16505758
N-[(4-chlorophenyl)methyl]-2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 55570036
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (CID 8592232) is 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is COc1cccc(N2CC[NH+](Cc3csc(-c4ccc(Cl)cc4)n3)CC2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The InChIKey is IYWIXWOXABPDGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3OS/c1-26-20-4-2-3-19(13-20)25-11-9-24(10-12-25)14-18-15-27-21(23-18)16-5-7-17(22)8-6-16/h2-8,13,15H,9-12,14H2,1H3/p+1.
What are the key properties of 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole has a molecular weight of 400.96 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 8592232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).