ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C16H27N5O2S — CID 111822029

IUPACethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ncc(CC)s2)CC1
InChIInChI=1S/C16H27N5O2S/c1-3-13-11-19-14(24-13)5-8-18-15(17)20-12-6-9-21(10-7-12)16(22)23-4-2/h11-12H,3-10H2,1-2H3,(H3,17,18,20)
InChIKeyGQHQCNJXSQETQF-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.77
Rot. Bonds6

About ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111822029) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111822029
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Nameethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ncc(CC)s2)CC1
InChIInChI=1S/C16H27N5O2S/c1-3-13-11-19-14(24-13)5-8-18-15(17)20-12-6-9-21(10-7-12)16(22)23-4-2/h11-12H,3-10H2,1-2H3,(H3,17,18,20)
InChIKeyGQHQCNJXSQETQF-UHFFFAOYSA-N
XLogP1.77
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.77
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'}

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Related Compounds

ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111046035
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111037819
ethyl 4-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]piperidine-1-carboxylate
CID 48590358
ethyl 4-[[N'-[2-(3,5-dimethylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111078544
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-[2-(4-tert-butylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032394
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(4-ethylphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111859831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111822029) is ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCc2ncc(CC)s2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is GQHQCNJXSQETQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-3-13-11-19-14(24-13)5-8-18-15(17)20-12-6-9-21(10-7-12)16(22)23-4-2/h11-12H,3-10H2,1-2H3,(H3,17,18,20).
What are the key properties of ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111822029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).