N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C21H34IN5O3S — CID 111325799

About N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111325799) has the molecular formula C21H34IN5O3S and a molecular weight of 563.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111325799
• Molecular Formula: C21H34IN5O3S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 563.14
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCC(c1ccccc1)N1CCCC1.I
• InChI: InChI=1S/C21H33N5O3S.HI/c1-22-21(23-11-9-20(27)25-18-10-14-30(28,29)16-18)24-15-19(26-12-5-6-13-26)17-7-3-2-4-8-17;/h2-4,7-8,18-19H,5-6,9-16H2,1H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: PIEOZZMTOKGGOA-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	1.30
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 N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111325799) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCC(c1ccccc1)N1CCCC1.I.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is PIEOZZMTOKGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3S.HI/c1-22-21(23-11-9-20(27)25-18-10-14-30(28,29)16-18)24-15-19(26-12-5-6-13-26)17-7-3-2-4-8-17;/h2-4,7-8,18-19H,5-6,9-16H2,1H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 563.51 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111325799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).