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

C16H26N4O2S — CID 111156971

IUPACethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCc2csc(C)n2)CC1
InChIInChI=1S/C16H26N4O2S/c1-4-22-15(21)13-6-9-20(10-7-13)16(17-3)18-8-5-14-11-23-12(2)19-14/h11,13H,4-10H2,1-3H3,(H,17,18)
InChIKeyZRWWVBSQPXZLJB-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.84
Rot. Bonds5

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

ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156971) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156971
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Nameethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCc2csc(C)n2)CC1
InChIInChI=1S/C16H26N4O2S/c1-4-22-15(21)13-6-9-20(10-7-13)16(17-3)18-8-5-14-11-23-12(2)19-14/h11,13H,4-10H2,1-3H3,(H,17,18)
InChIKeyZRWWVBSQPXZLJB-UHFFFAOYSA-N
XLogP1.84
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

methyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254173
ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111155622
ethyl 1-[N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157226
ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157975
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
ethyl 1-[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154985
4-ethoxy-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111959969
ethyl 1-[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156073
ethyl 1-[N-(3-methoxy-3-oxopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156977
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156971) is ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCc2csc(C)n2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZRWWVBSQPXZLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-4-22-15(21)13-6-9-20(10-7-13)16(17-3)18-8-5-14-11-23-12(2)19-14/h11,13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 338.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).