Nizatidine

C₁₂H₂₁N₅O₂S₂ — CID 4513

About Nizatidine

Nizatidine (PubChem CID 4513) has the molecular formula C₁₂H₂₁N₅O₂S₂ and a molecular weight of 331.47 g/mol. Its IUPAC name is 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

• Compound Name: Nizatidine
• PubChem CID: 4513
• Molecular Formula: C₁₂H₂₁N₅O₂S₂
• Molecular Weight: 331.47 g/mol
• Exact Mass: 331.11
• IUPAC Name: 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
• SMILES: CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
• InChI: InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
• InChIKey: SGXXNSQHWDMGGP-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 83.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.47
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 Nizatidine?

The IUPAC name of Nizatidine (CID 4513) is 1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine.

What is the SMILES notation for Nizatidine?

The canonical SMILES for Nizatidine is CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1.

What is the InChIKey of Nizatidine?

The InChIKey is SGXXNSQHWDMGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3.

What are the key properties of Nizatidine?

Nizatidine has a molecular weight of 331.47 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Nizatidine is sourced from PubChem (CID 4513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4513 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1955 — approved-drug record (CC BY-SA 4.0)

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