1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide

C21H28N4O3S+2 — CID 9169658

About 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide

1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 9169658) has the molecular formula C21H28N4O3S+2 and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
• PubChem CID: 9169658
• Molecular Formula: C21H28N4O3S+2
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.19
• IUPAC Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
• SMILES: Cc1cc(C)n(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=S)c1C(N)=O
• InChI: InChI=1S/C21H26N4O3S/c1-14-9-15(2)25(21(29)19(14)20(22)26)12-24-7-5-23(6-8-24)11-16-3-4-17-18(10-16)28-13-27-17/h3-4,9-10H,5-8,11-13H2,1-2H3,(H2,22,26)/p+2
• InChIKey: YMRFHMFJWRPXRW-UHFFFAOYSA-P
• XLogP: -0.40
• TPSA: 75.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?

The IUPAC name of 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide (CID 9169658) is 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide.

What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?

The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide is Cc1cc(C)n(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(=S)c1C(N)=O.

What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?

The InChIKey is YMRFHMFJWRPXRW-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N4O3S/c1-14-9-15(2)25(21(29)19(14)20(22)26)12-24-7-5-23(6-8-24)11-16-3-4-17-18(10-16)28-13-27-17/h3-4,9-10H,5-8,11-13H2,1-2H3,(H2,22,26)/p+2.

What are the key properties of 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?

1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 416.55 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 9169658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).