3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide

C19H28IN5O2S — CID 109456627

About 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide

3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109456627) has the molecular formula C19H28IN5O2S and a molecular weight of 517.44 g/mol. Its IUPAC name is 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 109456627
• Molecular Formula: C19H28IN5O2S
• Molecular Weight: 517.44 g/mol
• Exact Mass: 517.10
• IUPAC Name: 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(N)=O)c1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C19H27N5O2S.HI/c1-5-21-19(22-10-14-7-6-8-15(9-14)17(20)25)24(3)11-16-12-27-18(23-16)13(2)26-4;/h6-9,12-13H,5,10-11H2,1-4H3,(H2,20,25)(H,21,22);1H
• InChIKey: DUJCRSUQHPQUIO-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 92.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
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 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 109456627) is 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

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

The canonical SMILES for 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)N(C)Cc1csc(C(C)OC)n1.I.

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

The InChIKey is DUJCRSUQHPQUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.HI/c1-5-21-19(22-10-14-7-6-8-15(9-14)17(20)25)24(3)11-16-12-27-18(23-16)13(2)26-4;/h6-9,12-13H,5,10-11H2,1-4H3,(H2,20,25)(H,21,22);1H.

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

3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 517.44 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109456627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).