ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H34IN5O5S — CID 111328419

IUPACethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H33N5O5S.HI/c1-3-19-17(22-14-6-10-23(11-7-14)18(25)28-4-2)20-9-5-16(24)21-15-8-12-29(26,27)13-15;/h14-15H,3-13H2,1-2H3,(H,21,24)(H2,19,20,22);1H
InChIKeyQFPODAIUDJDFQA-UHFFFAOYSA-N
MW559.47 g/mol
LogP0.47
Rot. Bonds7

About ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328419) has the molecular formula C18H34IN5O5S and a molecular weight of 559.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328419
Molecular FormulaC18H34IN5O5S
Molecular Weight559.47 g/mol
Exact Mass559.13
IUPAC Nameethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H33N5O5S.HI/c1-3-19-17(22-14-6-10-23(11-7-14)18(25)28-4-2)20-9-5-16(24)21-15-8-12-29(26,27)13-15;/h14-15H,3-13H2,1-2H3,(H,21,24)(H2,19,20,22);1H
InChIKeyQFPODAIUDJDFQA-UHFFFAOYSA-N
XLogP0.47
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328420
ethyl 4-[[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330199
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110986085
ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate
CID 111143404
3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110965403
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'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111141508
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328419) is ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is QFPODAIUDJDFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O5S.HI/c1-3-19-17(22-14-6-10-23(11-7-14)18(25)28-4-2)20-9-5-16(24)21-15-8-12-29(26,27)13-15;/h14-15H,3-13H2,1-2H3,(H,21,24)(H2,19,20,22);1H.
What are the key properties of ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 559.47 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).