N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide

C22H32IN5OS — CID 109480103

About N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide

N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 109480103) has the molecular formula C22H32IN5OS and a molecular weight of 541.50 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
• PubChem CID: 109480103
• Molecular Formula: C22H32IN5OS
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.14
• IUPAC Name: N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCc1csc(N2CCCC2)n1)N1CCOC(c2ccccc2C)C1.I
• InChI: InChI=1S/C22H31N5OS.HI/c1-17-7-3-4-8-19(17)20-15-27(13-14-28-20)21(23-2)24-10-9-18-16-29-22(25-18)26-11-5-6-12-26;/h3-4,7-8,16,20H,5-6,9-15H2,1-2H3,(H,23,24);1H
• InChIKey: ZMSBEQJRAMTYPQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 52.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
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 N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide (CID 109480103) is N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide is C/N=C(\NCCc1csc(N2CCCC2)n1)N1CCOC(c2ccccc2C)C1.I.

What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide?

The InChIKey is ZMSBEQJRAMTYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS.HI/c1-17-7-3-4-8-19(17)20-15-27(13-14-28-20)21(23-2)24-10-9-18-16-29-22(25-18)26-11-5-6-12-26;/h3-4,7-8,16,20H,5-6,9-15H2,1-2H3,(H,23,24);1H.

What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide?

N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 541.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-2-(2-methylphenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109480103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).