N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C21H31IN6O2S — CID 111027825

About N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111027825) has the molecular formula C21H31IN6O2S and a molecular weight of 558.49 g/mol. Its IUPAC name is N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111027825
• Molecular Formula: C21H31IN6O2S
• Molecular Weight: 558.49 g/mol
• Exact Mass: 558.13
• IUPAC Name: N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: COc1ccc(C(C/N=C(\N)N2CCN(c3nccs3)CC2)N2CCOCC2)cc1.I
• InChI: InChI=1S/C21H30N6O2S.HI/c1-28-18-4-2-17(3-5-18)19(25-11-13-29-14-12-25)16-24-20(22)26-7-9-27(10-8-26)21-23-6-15-30-21;/h2-6,15,19H,7-14,16H2,1H3,(H2,22,24);1H
• InChIKey: NFRPAHZPMPMGLD-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 79.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111027825) is N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is COc1ccc(C(C/N=C(\N)N2CCN(c3nccs3)CC2)N2CCOCC2)cc1.I.

What is the InChIKey of N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is NFRPAHZPMPMGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S.HI/c1-28-18-4-2-17(3-5-18)19(25-11-13-29-14-12-25)16-24-20(22)26-7-9-27(10-8-26)21-23-6-15-30-21;/h2-6,15,19H,7-14,16H2,1H3,(H2,22,24);1H.

What are the key properties of N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111027825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).