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

C12H17N7O2S — CID 51358131

IUPAC2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
SMILESCC1CN(c2nnc(-c3ncc([N+](=O)[O-])n3C)s2)CC(C)N1
InChIInChI=1S/C12H17N7O2S/c1-7-5-18(6-8(2)14-7)12-16-15-11(22-12)10-13-4-9(17(10)3)19(20)21/h4,7-8,14H,5-6H2,1-3H3
InChIKeyIANDGHDIENPYAD-UHFFFAOYSA-N
MW323.38 g/mol
LogP1.03
Rot. Bonds3

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

2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole (PubChem CID 51358131) has the molecular formula C12H17N7O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
PubChem CID51358131
Molecular FormulaC12H17N7O2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC Name2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole
SMILESCC1CN(c2nnc(-c3ncc([N+](=O)[O-])n3C)s2)CC(C)N1
InChIInChI=1S/C12H17N7O2S/c1-7-5-18(6-8(2)14-7)12-16-15-11(22-12)10-13-4-9(17(10)3)19(20)21/h4,7-8,14H,5-6H2,1-3H3
InChIKeyIANDGHDIENPYAD-UHFFFAOYSA-N
XLogP1.03
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
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'}

Analyze 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole 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 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole (CID 51358131) is 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole is CC1CN(c2nnc(-c3ncc([N+](=O)[O-])n3C)s2)CC(C)N1.
What is the InChIKey of 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
The InChIKey is IANDGHDIENPYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O2S/c1-7-5-18(6-8(2)14-7)12-16-15-11(22-12)10-13-4-9(17(10)3)19(20)21/h4,7-8,14H,5-6H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole?
2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole has a molecular weight of 323.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperazin-1-yl)-5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 51358131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).