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

C22H23N7O2S — CID 57396371

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine (PubChem CID 57396371) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-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'-(pyridin-3-ylmethyl)propane-1,3-diamine
• PubChem CID: 57396371
• Molecular Formula: C22H23N7O2S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
• SMILES: c1cncc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
• InChI: InChI=1S/C22H23N7O2S/c1-3-18(13-23-6-1)14-28(22-26-21(27-32-22)29-10-8-25-15-29)9-2-7-24-12-17-4-5-19-20(11-17)31-16-30-19/h1,3-6,8,10-11,13,15,24H,2,7,9,12,14,16H2
• InChIKey: RTGRUARHHKLBFL-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.03
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'-(pyridin-3-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'-(pyridin-3-ylmethyl)propane-1,3-diamine (CID 57396371) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-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'-(pyridin-3-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'-(pyridin-3-ylmethyl)propane-1,3-diamine is c1cncc(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'-(pyridin-3-ylmethyl)propane-1,3-diamine?

The InChIKey is RTGRUARHHKLBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-3-18(13-23-6-1)14-28(22-26-21(27-32-22)29-10-8-25-15-29)9-2-7-24-12-17-4-5-19-20(11-17)31-16-30-19/h1,3-6,8,10-11,13,15,24H,2,7,9,12,14,16H2.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(pyridin-3-ylmethyl)propane-1,3-diamine has a molecular weight of 449.54 g/mol, XLogP of 3.03, 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'-(pyridin-3-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 57396371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).