2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

C20H28IN5O2S — CID 111524823

About 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111524823) has the molecular formula C20H28IN5O2S and a molecular weight of 529.45 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111524823
• Molecular Formula: C20H28IN5O2S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(C)s1)NCC(C(=O)N1CCOCC1)c1ccccc1.I
• InChI: InChI=1S/C20H27N5O2S.HI/c1-15-12-22-18(28-15)14-24-20(21-2)23-13-17(16-6-4-3-5-7-16)19(26)25-8-10-27-11-9-25;/h3-7,12,17H,8-11,13-14H2,1-2H3,(H2,21,23,24);1H
• InChIKey: VUMMTOGIXPXTJB-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	2.38
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-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide (CID 111524823) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NCC(C(=O)N1CCOCC1)c1ccccc1.I.

What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is VUMMTOGIXPXTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S.HI/c1-15-12-22-18(28-15)14-24-20(21-2)23-13-17(16-6-4-3-5-7-16)19(26)25-8-10-27-11-9-25;/h3-7,12,17H,8-11,13-14H2,1-2H3,(H2,21,23,24);1H.

What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide?

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 529.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111524823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).