ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C15H30IN5O4S — CID 111328217

IUPACethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCN2CCCS2(=O)=O)CC1.I
InChIInChI=1S/C15H29N5O4S.HI/c1-3-24-15(21)19-9-5-13(6-10-19)18-14(16-2)17-7-11-20-8-4-12-25(20,22)23;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyNIZHOAFSXDZTTD-UHFFFAOYSA-N
MW503.41 g/mol
LogP0.43
Rot. Bonds5

About ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328217) has the molecular formula C15H30IN5O4S and a molecular weight of 503.41 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328217
Molecular FormulaC15H30IN5O4S
Molecular Weight503.41 g/mol
Exact Mass503.11
IUPAC Nameethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCN2CCCS2(=O)=O)CC1.I
InChIInChI=1S/C15H29N5O4S.HI/c1-3-24-15(21)19-9-5-13(6-10-19)18-14(16-2)17-7-11-20-8-4-12-25(20,22)23;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyNIZHOAFSXDZTTD-UHFFFAOYSA-N
XLogP0.43
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 4-[[N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329717
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785158
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119134151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328217) is ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCN2CCCS2(=O)=O)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is NIZHOAFSXDZTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O4S.HI/c1-3-24-15(21)19-9-5-13(6-10-19)18-14(16-2)17-7-11-20-8-4-12-25(20,22)23;/h13H,3-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 503.41 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).