2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole

C22H25N4O2S+ — CID 9347538

IUPAC2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESCCc1ccc(-c2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1
InChIInChI=1S/C22H24N4O2S/c1-2-17-3-5-18(6-4-17)22-23-19(16-29-22)15-24-11-13-25(14-12-24)20-7-9-21(10-8-20)26(27)28/h3-10,16H,2,11-15H2,1H3/p+1
InChIKeyYGFYEUBUCALTNC-UHFFFAOYSA-O
MW409.54 g/mol
LogP3.19
Rot. Bonds6

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

2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (PubChem CID 9347538) has the molecular formula C22H25N4O2S+ and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
PubChem CID9347538
Molecular FormulaC22H25N4O2S+
Molecular Weight409.54 g/mol
Exact Mass409.17
IUPAC Name2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESCCc1ccc(-c2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1
InChIInChI=1S/C22H24N4O2S/c1-2-17-3-5-18(6-4-17)22-23-19(16-29-22)15-24-11-13-25(14-12-24)20-7-9-21(10-8-20)26(27)28/h3-10,16H,2,11-15H2,1H3/p+1
InChIKeyYGFYEUBUCALTNC-UHFFFAOYSA-O
XLogP3.19
TPSA63.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
CID 8591008
2-[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]phenol
CID 9346522
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 9348379
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 16557193
4-[[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 17139383
4-(methoxymethyl)-2-(4-nitrophenyl)-1,3-thiazole
CID 107511770
2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8592232

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (CID 9347538) is 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is CCc1ccc(-c2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The InChIKey is YGFYEUBUCALTNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O2S/c1-2-17-3-5-18(6-4-17)22-23-19(16-29-22)15-24-11-13-25(14-12-24)20-7-9-21(10-8-20)26(27)28/h3-10,16H,2,11-15H2,1H3/p+1.
What are the key properties of 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole has a molecular weight of 409.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 9347538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).