1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C22H34IN5O3S — CID 111593198

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111593198) has the molecular formula C22H34IN5O3S and a molecular weight of 575.52 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111593198
• Molecular Formula: C22H34IN5O3S
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.14
• IUPAC Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccccc1S(=O)(=O)N1CCCCC1.I
• InChI: InChI=1S/C22H33N5O3S.HI/c1-22(2,3)19-15-24-20(30-19)16-26-21(23-4)25-14-17-10-6-7-11-18(17)31(28,29)27-12-8-5-9-13-27;/h6-7,10-11,15H,5,8-9,12-14,16H2,1-4H3,(H2,23,25,26);1H
• InChIKey: RUWNHERRHUKNKR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	3.63
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 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111593198) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccccc1S(=O)(=O)N1CCCCC1.I.

What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is RUWNHERRHUKNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S.HI/c1-22(2,3)19-15-24-20(30-19)16-26-21(23-4)25-14-17-10-6-7-11-18(17)31(28,29)27-12-8-5-9-13-27;/h6-7,10-11,15H,5,8-9,12-14,16H2,1-4H3,(H2,23,25,26);1H.

What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 575.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111593198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).