2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide

C21H34IN5O3S — CID 111593441

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111593441) has the molecular formula C21H34IN5O3S and a molecular weight of 563.51 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111593441
• Molecular Formula: C21H34IN5O3S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNS(=O)(=O)c1cc(C)ccc1C.I
• InChI: InChI=1S/C21H33N5O3S.HI/c1-7-22-20(25-14-19-24-13-18(29-19)21(4,5)6)23-10-11-26-30(27,28)17-12-15(2)8-9-16(17)3;/h8-9,12-13,26H,7,10-11,14H2,1-6H3,(H2,22,23,25);1H
• InChIKey: CAQVJWOKEOLLTM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
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 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide (CID 111593441) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCNS(=O)(=O)c1cc(C)ccc1C.I.

What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is CAQVJWOKEOLLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S.HI/c1-7-22-20(25-14-19-24-13-18(29-19)21(4,5)6)23-10-11-26-30(27,28)17-12-15(2)8-9-16(17)3;/h8-9,12-13,26H,7,10-11,14H2,1-6H3,(H2,22,23,25);1H.

What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide?

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 563.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111593441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).