ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H34IN5O2S — CID 111329475

IUPACethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCc1nc(C)cs1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H33N5O2S.HI/c1-4-20-18(21-11-7-6-8-17-22-15(3)14-27-17)23-16-9-12-24(13-10-16)19(25)26-5-2;/h14,16H,4-13H2,1-3H3,(H2,20,21,23);1H
InChIKeyQBFRSWSEBUINFV-UHFFFAOYSA-N
MW523.49 g/mol
LogP3.57
Rot. Bonds8

About ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111329475) has the molecular formula C19H34IN5O2S and a molecular weight of 523.49 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111329475
Molecular FormulaC19H34IN5O2S
Molecular Weight523.49 g/mol
Exact Mass523.15
IUPAC Nameethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCCc1nc(C)cs1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H33N5O2S.HI/c1-4-20-18(21-11-7-6-8-17-22-15(3)14-27-17)23-16-9-12-24(13-10-16)19(25)26-5-2;/h14,16H,4-13H2,1-3H3,(H2,20,21,23);1H
InChIKeyQBFRSWSEBUINFV-UHFFFAOYSA-N
XLogP3.57
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111838267
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111190941
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111775237
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255216
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111919773
N-ethyl-4-methyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-1-carboximidamide
CID 111211651
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111924204
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327535
ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329712

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111329475) is ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCCCc1nc(C)cs1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is QBFRSWSEBUINFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S.HI/c1-4-20-18(21-11-7-6-8-17-22-15(3)14-27-17)23-16-9-12-24(13-10-16)19(25)26-5-2;/h14,16H,4-13H2,1-3H3,(H2,20,21,23);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 523.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111329475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).