N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide

C19H28IN5OS — CID 111531218

IUPACN-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCCc1ncc(CC)s1.I
InChIInChI=1S/C19H27N5OS.HI/c1-3-16-13-23-18(26-16)10-11-21-19(20-4-2)24-14-17(25)22-12-15-8-6-5-7-9-15;/h5-9,13H,3-4,10-12,14H2,1-2H3,(H,22,25)(H2,20,21,24);1H
InChIKeyUJMCIXIFFFXZKZ-UHFFFAOYSA-N
MW501.44 g/mol
LogP2.74
Rot. Bonds9

About N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide

N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111531218) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111531218
Molecular FormulaC19H28IN5OS
Molecular Weight501.44 g/mol
Exact Mass501.11
IUPAC NameN-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCCc1ncc(CC)s1.I
InChIInChI=1S/C19H27N5OS.HI/c1-3-16-13-23-18(26-16)10-11-21-19(20-4-2)24-14-17(25)22-12-15-8-6-5-7-9-15;/h5-9,13H,3-4,10-12,14H2,1-2H3,(H,22,25)(H2,20,21,24);1H
InChIKeyUJMCIXIFFFXZKZ-UHFFFAOYSA-N
XLogP2.74
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111531870
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533478
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111531497
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418300
2-(3-anilinopropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533086
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111532840
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513747
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111531060
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide (CID 111531218) is N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccccc1)NCCc1ncc(CC)s1.I.
What is the InChIKey of N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is UJMCIXIFFFXZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-3-16-13-23-18(26-16)10-11-21-19(20-4-2)24-14-17(25)22-12-15-8-6-5-7-9-15;/h5-9,13H,3-4,10-12,14H2,1-2H3,(H,22,25)(H2,20,21,24);1H.
What are the key properties of N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?
N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111531218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).