ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C15H24N4O2S — CID 111046035

IUPACethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(C)s2)CC1
InChIInChI=1S/C15H24N4O2S/c1-3-21-15(20)19-8-6-12(7-9-19)18-14(16)17-10-13-5-4-11(2)22-13/h4-5,12H,3,6-10H2,1-2H3,(H3,16,17,18)
InChIKeyYEWPFRUFARFGAY-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.08
Rot. Bonds4

About ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111046035) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111046035
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Nameethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(C)s2)CC1
InChIInChI=1S/C15H24N4O2S/c1-3-21-15(20)19-8-6-12(7-9-19)18-14(16)17-10-13-5-4-11(2)22-13/h4-5,12H,3,6-10H2,1-2H3,(H3,16,17,18)
InChIKeyYEWPFRUFARFGAY-UHFFFAOYSA-N
XLogP2.08
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.08
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'}

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Related Compounds

ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111601159
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111070173
ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111822029
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111046035) is ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(C)s2)CC1.
What is the InChIKey of ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is YEWPFRUFARFGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-3-21-15(20)19-8-6-12(7-9-19)18-14(16)17-10-13-5-4-11(2)22-13/h4-5,12H,3,6-10H2,1-2H3,(H3,16,17,18).
What are the key properties of ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111046035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).