Niperotidine

C₂₀H₂₆N₄O₅S — CID 66753191

About Niperotidine

Niperotidine (PubChem CID 66753191) has the molecular formula C₂₀H₂₆N₄O₅S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

• Compound Name: Niperotidine
• PubChem CID: 66753191
• Molecular Formula: C₂₀H₂₆N₄O₅S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.16
• IUPAC Name: 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
• SMILES: CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1
• InChI: InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3
• InChIKey: HXRSXEDVVARPHP-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 102.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Niperotidine?

The IUPAC name of Niperotidine (CID 66753191) is 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

What is the SMILES notation for Niperotidine?

The canonical SMILES for Niperotidine is CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1.

What is the InChIKey of Niperotidine?

The InChIKey is HXRSXEDVVARPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3.

What are the key properties of Niperotidine?

Niperotidine has a molecular weight of 434.52 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Niperotidine is sourced from PubChem (CID 66753191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66753191 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4002 — approved-drug record (CC BY-SA 4.0)

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