2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C19H30IN5OS — CID 111320621

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111320621) has the molecular formula C19H30IN5OS and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111320621
• Molecular Formula: C19H30IN5OS
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.12
• IUPAC Name: 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1coc(-c2cccs2)n1)NCC(C)(C)N1CCCCC1.I
• InChI: InChI=1S/C19H29N5OS.HI/c1-19(2,24-9-5-4-6-10-24)14-22-18(20-3)21-12-15-13-25-17(23-15)16-8-7-11-26-16;/h7-8,11,13H,4-6,9-10,12,14H2,1-3H3,(H2,20,21,22);1H
• InChIKey: HWUCEVZVGBZOFG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	3.95
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 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111320621) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2cccs2)n1)NCC(C)(C)N1CCCCC1.I.

What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is HWUCEVZVGBZOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.HI/c1-19(2,24-9-5-4-6-10-24)14-22-18(20-3)21-12-15-13-25-17(23-15)16-8-7-11-26-16;/h7-8,11,13H,4-6,9-10,12,14H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111320621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).