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

C16H26N4O2S — CID 111157624

IUPACethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1scnc1C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H26N4O2S/c1-4-17-16(18-10-14-12(3)19-11-23-14)20-8-6-13(7-9-20)15(21)22-5-2/h11,13H,4-10H2,1-3H3,(H,17,18)
InChIKeyTYBKMCNLJYJRTH-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.19
Rot. Bonds5

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

ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157624) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111157624
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Nameethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1scnc1C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H26N4O2S/c1-4-17-16(18-10-14-12(3)19-11-23-14)20-8-6-13(7-9-20)15(21)22-5-2/h11,13H,4-10H2,1-3H3,(H,17,18)
InChIKeyTYBKMCNLJYJRTH-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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

ethyl 4-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164613
N-ethyl-3,5-dimethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide
CID 111154543
ethyl 4-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327423
ethyl 1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156342
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386
methyl 1-[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252300
ethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154913
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
ethyl 1-[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154857

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111157624) is ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1scnc1C)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is TYBKMCNLJYJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-4-17-16(18-10-14-12(3)19-11-23-14)20-8-6-13(7-9-20)15(21)22-5-2/h11,13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 338.48 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).