4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole

C18H20N6O2S — CID 18131838

IUPAC4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H20N6O2S/c1-21-13-19-16(24(25)26)18(21)23-9-7-22(8-10-23)11-15-12-27-17(20-15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyGVLKIDYTOFERNI-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.77
Rot. Bonds5

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

4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 18131838) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID18131838
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H20N6O2S/c1-21-13-19-16(24(25)26)18(21)23-9-7-22(8-10-23)11-15-12-27-17(20-15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyGVLKIDYTOFERNI-UHFFFAOYSA-N
XLogP2.77
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
1-(3-methyl-5-nitroimidazol-4-yl)-4-[(3-methylphenyl)methyl]piperazine
CID 18095551
1-(3-methyl-5-nitroimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 34059892
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 17408295
2-(2-nitrophenyl)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463157
4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809613
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
2-phenyl-4-[[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 60501855
(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780648
4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile
CID 51075203
4-[[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 90507613
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 18131838) is 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole is Cn1cnc([N+](=O)[O-])c1N1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is GVLKIDYTOFERNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-21-13-19-16(24(25)26)18(21)23-9-7-22(8-10-23)11-15-12-27-17(20-15)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3.
What are the key properties of 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 384.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methyl-5-nitroimidazol-4-yl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 18131838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).