N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide

C22H34IN5OS — CID 111531240

About N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111531240) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111531240
• Molecular Formula: C22H34IN5OS
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCCc1ncc(CC)s1.I
• InChI: InChI=1S/C22H33N5OS.HI/c1-5-16(4)27-21(28)18-10-8-17(9-11-18)14-26-22(23-7-3)24-13-12-20-25-15-19(6-2)29-20;/h8-11,15-16H,5-7,12-14H2,1-4H3,(H,27,28)(H2,23,24,26);1H
• InChIKey: DABCFJGAJHNNMO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111531240) is N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC(C)CC)cc1)NCCc1ncc(CC)s1.I.

What is the InChIKey of N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is DABCFJGAJHNNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-5-16(4)27-21(28)18-10-8-17(9-11-18)14-26-22(23-7-3)24-13-12-20-25-15-19(6-2)29-20;/h8-11,15-16H,5-7,12-14H2,1-4H3,(H,27,28)(H2,23,24,26);1H.

What are the key properties of N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide?

N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111531240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).