N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine

C21H24N8O2S — CID 57391112

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine (PubChem CID 57391112) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine
• PubChem CID: 57391112
• Molecular Formula: C21H24N8O2S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine
• SMILES: Cn1cnc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
• InChI: InChI=1S/C21H24N8O2S/c1-27-11-17(24-14-27)12-28(21-25-20(26-32-21)29-8-6-23-13-29)7-2-5-22-10-16-3-4-18-19(9-16)31-15-30-18/h3-4,6,8-9,11,13-14,22H,2,5,7,10,12,15H2,1H3
• InChIKey: TUAKJJMDPJADIG-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 95.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine (CID 57391112) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine is Cn1cnc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine?

The InChIKey is TUAKJJMDPJADIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-27-11-17(24-14-27)12-28(21-25-20(26-32-21)29-8-6-23-13-29)7-2-5-22-10-16-3-4-18-19(9-16)31-15-30-18/h3-4,6,8-9,11,13-14,22H,2,5,7,10,12,15H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine?

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine has a molecular weight of 452.54 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 57391112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).