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

C20H20N4O2S — CID 6456473

IUPAC4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C20H20N4O2S/c25-24(26)19-8-6-18(7-9-19)23-12-10-22(11-13-23)14-17-15-27-20(21-17)16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeySPOACHSGUGAFBR-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.04
Rot. Bonds5

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

4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 6456473) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID6456473
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C20H20N4O2S/c25-24(26)19-8-6-18(7-9-19)23-12-10-22(11-13-23)14-17-15-27-20(21-17)16-4-2-1-3-5-16/h1-9,15H,10-14H2
InChIKeySPOACHSGUGAFBR-UHFFFAOYSA-N
XLogP4.04
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.04
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'}

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Related Compounds

4-[[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 17139383
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 18131838
2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
CID 126494855
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
2-(2-nitrophenyl)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463157
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 16557193
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780648
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
2-(2-methylphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole
CID 22198373
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 6456473) is 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole is O=[N+]([O-])c1ccc(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is SPOACHSGUGAFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-24(26)19-8-6-18(7-9-19)23-12-10-22(11-13-23)14-17-15-27-20(21-17)16-4-2-1-3-5-16/h1-9,15H,10-14H2.
What are the key properties of 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 380.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 6456473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).