1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

C23H35IN6OS — CID 111673195

About 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111673195) has the molecular formula C23H35IN6OS and a molecular weight of 570.55 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111673195
• Molecular Formula: C23H35IN6OS
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.16
• IUPAC Name: 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)NCC(C)Cc1cccs1.I
• InChI: InChI=1S/C23H34N6OS.HI/c1-3-25-23(27-15-17(2)14-20-7-5-13-31-20)28-16-19-6-4-10-26-22(19)29-11-8-18(9-12-29)21(24)30;/h4-7,10,13,17-18H,3,8-9,11-12,14-16H2,1-2H3,(H2,24,30)(H2,25,27,28);1H
• InChIKey: JSCHMJMCFUCPSQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 95.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111673195) is 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)NCC(C)Cc1cccs1.I.

What is the InChIKey of 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The InChIKey is JSCHMJMCFUCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS.HI/c1-3-25-23(27-15-17(2)14-20-7-5-13-31-20)28-16-19-6-4-10-26-22(19)29-11-8-18(9-12-29)21(24)30;/h4-7,10,13,17-18H,3,8-9,11-12,14-16H2,1-2H3,(H2,24,30)(H2,25,27,28);1H.

What are the key properties of 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 570.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[ethylamino-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111673195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).