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

C21H23N4O2S+ — CID 8590734

IUPAC2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc(-c2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1
InChIInChI=1S/C21H22N4O2S/c1-16-2-4-17(5-3-16)21-22-18(15-28-21)14-23-10-12-24(13-11-23)19-6-8-20(9-7-19)25(26)27/h2-9,15H,10-14H2,1H3/p+1
InChIKeyRLYIRYMLNYDSAG-UHFFFAOYSA-O
MW395.51 g/mol
LogP2.93
Rot. Bonds5

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

2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (PubChem CID 8590734) has the molecular formula C21H23N4O2S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
PubChem CID8590734
Molecular FormulaC21H23N4O2S+
Molecular Weight395.51 g/mol
Exact Mass395.15
IUPAC Name2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc(-c2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1
InChIInChI=1S/C21H22N4O2S/c1-16-2-4-17(5-3-16)21-22-18(15-28-21)14-23-10-12-24(13-11-23)19-6-8-20(9-7-19)25(26)27/h2-9,15H,10-14H2,1H3/p+1
InChIKeyRLYIRYMLNYDSAG-UHFFFAOYSA-O
XLogP2.93
TPSA63.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.93
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-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
N-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazol-2-amine
CID 8591008
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
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
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
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
4-(methoxymethyl)-2-(4-nitrophenyl)-1,3-thiazole
CID 107511770
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole (CID 8590734) is 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is Cc1ccc(-c2nc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cs2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
The InChIKey is RLYIRYMLNYDSAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4O2S/c1-16-2-4-17(5-3-16)21-22-18(15-28-21)14-23-10-12-24(13-11-23)19-6-8-20(9-7-19)25(26)27/h2-9,15H,10-14H2,1H3/p+1.
What are the key properties of 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole?
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole has a molecular weight of 395.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 8590734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).