2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide

C18H29ClIN5O2S — CID 111502686

About 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide

2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111502686) has the molecular formula C18H29ClIN5O2S and a molecular weight of 541.89 g/mol. Its IUPAC name is 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
• PubChem CID: 111502686
• Molecular Formula: C18H29ClIN5O2S
• Molecular Weight: 541.89 g/mol
• Exact Mass: 541.08
• IUPAC Name: 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(CC(=O)NC2CC2)CC1.I
• InChI: InChI=1S/C18H28ClN5O2S.HI/c1-2-20-18(21-11-14(25)15-5-6-16(19)27-15)24-9-7-23(8-10-24)12-17(26)22-13-3-4-13;/h5-6,13-14,25H,2-4,7-12H2,1H3,(H,20,21)(H,22,26);1H
• InChIKey: YRQGLFDSIVMHFQ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 80.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.89
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
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-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?

The IUPAC name of 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide (CID 111502686) is 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide.

What is the SMILES notation for 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?

The canonical SMILES for 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(CC(=O)NC2CC2)CC1.I.

What is the InChIKey of 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?

The InChIKey is YRQGLFDSIVMHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O2S.HI/c1-2-20-18(21-11-14(25)15-5-6-16(19)27-15)24-9-7-23(8-10-24)12-17(26)22-13-3-4-13;/h5-6,13-14,25H,2-4,7-12H2,1H3,(H,20,21)(H,22,26);1H.

What are the key properties of 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?

2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 541.89 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111502686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).