N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C19H28IN5OS — CID 111384967

About N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111384967) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111384967
• Molecular Formula: C19H28IN5OS
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.11
• IUPAC Name: N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(-c2ccccc2)n1)NCC(=O)NC(C)(C)C.I
• InChI: InChI=1S/C19H27N5OS.HI/c1-5-20-18(22-12-16(25)24-19(2,3)4)21-11-15-13-26-17(23-15)14-9-7-6-8-10-14;/h6-10,13H,5,11-12H2,1-4H3,(H,24,25)(H2,20,21,22);1H
• InChIKey: KTZQJKBEWIRSAU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 78.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	3.40
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-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111384967) is N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1csc(-c2ccccc2)n1)NCC(=O)NC(C)(C)C.I.

What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is KTZQJKBEWIRSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-5-20-18(22-12-16(25)24-19(2,3)4)21-11-15-13-26-17(23-15)14-9-7-6-8-10-14;/h6-10,13H,5,11-12H2,1-4H3,(H,24,25)(H2,20,21,22);1H.

What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).