ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate

C14H22N4O2S — CID 111026488

IUPACethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cccs2)CC1
InChIInChI=1S/C14H22N4O2S/c1-2-20-14(19)18-7-5-11(6-8-18)17-13(15)16-10-12-4-3-9-21-12/h3-4,9,11H,2,5-8,10H2,1H3,(H3,15,16,17)
InChIKeyIVLSQUSBZXHZSQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.77
Rot. Bonds4

About ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111026488) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111026488
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Nameethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cccs2)CC1
InChIInChI=1S/C14H22N4O2S/c1-2-20-14(19)18-7-5-11(6-8-18)17-13(15)16-10-12-4-3-9-21-12/h3-4,9,11H,2,5-8,10H2,1H3,(H3,15,16,17)
InChIKeyIVLSQUSBZXHZSQ-UHFFFAOYSA-N
XLogP1.77
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111046035
ethyl 4-[[N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829
ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111029870
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-(1-thiophen-2-ylpropan-2-ylamino)piperidine-1-carboxylate
CID 43783023
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
ethyl 4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111026488) is ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2cccs2)CC1.
What is the InChIKey of ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is IVLSQUSBZXHZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-2-20-14(19)18-7-5-11(6-8-18)17-13(15)16-10-12-4-3-9-21-12/h3-4,9,11H,2,5-8,10H2,1H3,(H3,15,16,17).
What are the key properties of ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111026488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).