N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

C19H29IN6OS — CID 111741672

About N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111741672) has the molecular formula C19H29IN6OS and a molecular weight of 516.45 g/mol. Its IUPAC name is N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
• PubChem CID: 111741672
• Molecular Formula: C19H29IN6OS
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.12
• IUPAC Name: N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCNC(=O)c1cccs1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C19H28N6OS.HI/c1-3-20-19(22-9-5-8-21-18(26)17-6-4-11-27-17)25-10-7-15(14-25)16-12-23-24(2)13-16;/h4,6,11-13,15H,3,5,7-10,14H2,1-2H3,(H,20,22)(H,21,26);1H
• InChIKey: QAAFOBHOUNWLCK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111741672) is N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1cccs1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?

The InChIKey is QAAFOBHOUNWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS.HI/c1-3-20-19(22-9-5-8-21-18(26)17-6-4-11-27-17)25-10-7-15(14-25)16-12-23-24(2)13-16;/h4,6,11-13,15H,3,5,7-10,14H2,1-2H3,(H,20,22)(H,21,26);1H.

What are the key properties of N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?

N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111741672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).