5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole

C21H22N4O2S — CID 22762531

IUPAC5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ncc(Cc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C21H22N4O2S/c26-25(27)19-8-6-18(7-9-19)24-12-10-23(11-13-24)16-21-22-15-20(28-21)14-17-4-2-1-3-5-17/h1-9,15H,10-14,16H2
InChIKeyXMUMXSMUJKQTGV-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.96
Rot. Bonds6

About 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole

5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 22762531) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID22762531
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ncc(Cc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C21H22N4O2S/c26-25(27)19-8-6-18(7-9-19)24-12-10-23(11-13-24)16-21-22-15-20(28-21)14-17-4-2-1-3-5-17/h1-9,15H,10-14,16H2
InChIKeyXMUMXSMUJKQTGV-UHFFFAOYSA-N
XLogP3.96
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole (CID 22762531) is 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole is O=[N+]([O-])c1ccc(N2CCN(Cc3ncc(Cc4ccccc4)s3)CC2)cc1.
What is the InChIKey of 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is XMUMXSMUJKQTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-25(27)19-8-6-18(7-9-19)24-12-10-23(11-13-24)16-21-22-15-20(28-21)14-17-4-2-1-3-5-17/h1-9,15H,10-14,16H2.
What are the key properties of 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole?
5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 394.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 22762531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).