2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol

C22H26N3OS+ — CID 9346522

IUPAC2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol
SMILESCCc1ccc(-c2nc(C[NH+]3CCN(c4ccccc4O)CC3)cs2)cc1
InChIInChI=1S/C22H25N3OS/c1-2-17-7-9-18(10-8-17)22-23-19(16-27-22)15-24-11-13-25(14-12-24)20-5-3-4-6-21(20)26/h3-10,16,26H,2,11-15H2,1H3/p+1
InChIKeyYOVORCGNGGXLGM-UHFFFAOYSA-O
MW380.54 g/mol
LogP2.98
Rot. Bonds5

About 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol

2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol (PubChem CID 9346522) has the molecular formula C22H26N3OS+ and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol
PubChem CID9346522
Molecular FormulaC22H26N3OS+
Molecular Weight380.54 g/mol
Exact Mass380.18
IUPAC Name2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol
SMILESCCc1ccc(-c2nc(C[NH+]3CCN(c4ccccc4O)CC3)cs2)cc1
InChIInChI=1S/C22H25N3OS/c1-2-17-7-9-18(10-8-17)22-23-19(16-27-22)15-24-11-13-25(14-12-24)20-5-3-4-6-21(20)26/h3-10,16,26H,2,11-15H2,1H3/p+1
InChIKeyYOVORCGNGGXLGM-UHFFFAOYSA-O
XLogP2.98
TPSA40.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol with MolForge

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Related Compounds

[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 9348379
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 7774446
2-(2-chlorophenyl)-4-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8703490
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8592232
4-(2-hydroxyphenyl)-N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111184794
2-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8528521
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
2-(4-methylphenyl)-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 8725468
2-(4-ethylphenyl)-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 9346990
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol?
The IUPAC name of 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol (CID 9346522) is 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol.
What is the SMILES notation for 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol?
The canonical SMILES for 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol is CCc1ccc(-c2nc(C[NH+]3CCN(c4ccccc4O)CC3)cs2)cc1.
What is the InChIKey of 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol?
The InChIKey is YOVORCGNGGXLGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3OS/c1-2-17-7-9-18(10-8-17)22-23-19(16-27-22)15-24-11-13-25(14-12-24)20-5-3-4-6-21(20)26/h3-10,16,26H,2,11-15H2,1H3/p+1.
What are the key properties of 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol?
2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol has a molecular weight of 380.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol is sourced from PubChem (CID 9346522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).