2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole

C11H15N7O2S — CID 11688143

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole
SMILESCN1CCN(c2nnc(-c3ncc([N+](=O)[O-])n3C)s2)CC1
InChIInChI=1S/C11H15N7O2S/c1-15-3-5-17(6-4-15)11-14-13-10(21-11)9-12-7-8(16(9)2)18(19)20/h7H,3-6H2,1-2H3
InChIKeyZKEKFKWMFLPOFC-UHFFFAOYSA-N
MW309.36 g/mol
LogP0.60
Rot. Bonds3

About 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole

2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole (PubChem CID 11688143) has the molecular formula C11H15N7O2S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole
PubChem CID11688143
Molecular FormulaC11H15N7O2S
Molecular Weight309.36 g/mol
Exact Mass309.10
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole
SMILESCN1CCN(c2nnc(-c3ncc([N+](=O)[O-])n3C)s2)CC1
InChIInChI=1S/C11H15N7O2S/c1-15-3-5-17(6-4-15)11-14-13-10(21-11)9-12-7-8(16(9)2)18(19)20/h7H,3-6H2,1-2H3
InChIKeyZKEKFKWMFLPOFC-UHFFFAOYSA-N
XLogP0.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole (CID 11688143) is 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole is CN1CCN(c2nnc(-c3ncc([N+](=O)[O-])n3C)s2)CC1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The InChIKey is ZKEKFKWMFLPOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2S/c1-15-3-5-17(6-4-15)11-14-13-10(21-11)9-12-7-8(16(9)2)18(19)20/h7H,3-6H2,1-2H3.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole?
2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole has a molecular weight of 309.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 11688143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).