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

C23H36IN5O2S — CID 109454843

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

N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109454843) has the molecular formula C23H36IN5O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 109454843
• Molecular Formula: C23H36IN5O2S
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.16
• IUPAC Name: N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCCCNC(=O)c1ccc(C/N=C(\NCC)N(C)Cc2csc(C(C)OC)n2)cc1.I
• InChI: InChI=1S/C23H35N5O2S.HI/c1-6-8-13-25-21(29)19-11-9-18(10-12-19)14-26-23(24-7-2)28(4)15-20-16-31-22(27-20)17(3)30-5;/h9-12,16-17H,6-8,13-15H2,1-5H3,(H,24,26)(H,25,29);1H
• InChIKey: WUOLZLRADOPMOT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.60
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-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide (CID 109454843) is N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide.

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

The canonical SMILES for N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is CCCCNC(=O)c1ccc(C/N=C(\NCC)N(C)Cc2csc(C(C)OC)n2)cc1.I.

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

The InChIKey is WUOLZLRADOPMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S.HI/c1-6-8-13-25-21(29)19-11-9-18(10-12-19)14-26-23(24-7-2)28(4)15-20-16-31-22(27-20)17(3)30-5;/h9-12,16-17H,6-8,13-15H2,1-5H3,(H,24,26)(H,25,29);1H.

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

N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 573.55 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109454843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).