N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

C21H22N6O2S2 — CID 11561546

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 11561546) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)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'-(thiophen-2-ylmethyl)propane-1,3-diamine
• PubChem CID: 11561546
• Molecular Formula: C21H22N6O2S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.12
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
• SMILES: c1csc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
• InChI: InChI=1S/C21H22N6O2S2/c1-3-17(30-10-1)13-26(21-24-20(25-31-21)27-9-7-23-14-27)8-2-6-22-12-16-4-5-18-19(11-16)29-15-28-18/h1,3-5,7,9-11,14,22H,2,6,8,12-13,15H2
• InChIKey: JAIWNMLCXXFOHQ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'-(thiophen-2-ylmethyl)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'-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 11561546) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)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'-(thiophen-2-ylmethyl)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'-(thiophen-2-ylmethyl)propane-1,3-diamine is c1csc(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'-(thiophen-2-ylmethyl)propane-1,3-diamine?

The InChIKey is JAIWNMLCXXFOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-3-17(30-10-1)13-26(21-24-20(25-31-21)27-9-7-23-14-27)8-2-6-22-12-16-4-5-18-19(11-16)29-15-28-18/h1,3-5,7,9-11,14,22H,2,6,8,12-13,15H2.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 454.58 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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'-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 11561546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).