N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C22H32IN5O3S — CID 111367602

About N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111367602) has the molecular formula C22H32IN5O3S and a molecular weight of 573.50 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111367602
• Molecular Formula: C22H32IN5O3S
• Molecular Weight: 573.50 g/mol
• Exact Mass: 573.13
• IUPAC Name: N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: I.O=C(CN1CCN(/C(=N/Cc2cccs2)NCCc2ccco2)CC1)N1CCOCC1
• InChI: InChI=1S/C22H31N5O3S.HI/c28-21(26-11-14-29-15-12-26)18-25-7-9-27(10-8-25)22(24-17-20-4-2-16-31-20)23-6-5-19-3-1-13-30-19;/h1-4,13,16H,5-12,14-15,17-18H2,(H,23,24);1H
• InChIKey: YHZHXQYKXVWXDX-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111367602) is N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is I.O=C(CN1CCN(/C(=N/Cc2cccs2)NCCc2ccco2)CC1)N1CCOCC1.

What is the InChIKey of N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is YHZHXQYKXVWXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S.HI/c28-21(26-11-14-29-15-12-26)18-25-7-9-27(10-8-25)22(24-17-20-4-2-16-31-20)23-6-5-19-3-1-13-30-19;/h1-4,13,16H,5-12,14-15,17-18H2,(H,23,24);1H.

What are the key properties of N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 573.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111367602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).