ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate

C20H32N4O3S — CID 110056772

IUPACethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CCc2ccco2)NC2CCCSC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-2-26-20(25)24-11-8-16(9-12-24)22-19(23-17-5-4-14-28-15-17)21-10-7-18-6-3-13-27-18/h3,6,13,16-17H,2,4-5,7-12,14-15H2,1H3,(H2,21,22,23)
InChIKeyVIOOPCCRXLZZRA-UHFFFAOYSA-N
MW408.57 g/mol
LogP2.87
Rot. Bonds6

About ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 110056772) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID110056772
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Nameethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CCc2ccco2)NC2CCCSC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-2-26-20(25)24-11-8-16(9-12-24)22-19(23-17-5-4-14-28-15-17)21-10-7-18-6-3-13-27-18/h3,6,13,16-17H,2,4-5,7-12,14-15H2,1H3,(H2,21,22,23)
InChIKeyVIOOPCCRXLZZRA-UHFFFAOYSA-N
XLogP2.87
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.87
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-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110053361
1-[2-(furan-2-yl)ethyl]-2-propyl-3-(thian-3-yl)guanidine
CID 110056760
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111861916
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110051036
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861076
ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862064
1-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056729
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110058529
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 110056772) is ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/CCc2ccco2)NC2CCCSC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is VIOOPCCRXLZZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-2-26-20(25)24-11-8-16(9-12-24)22-19(23-17-5-4-14-28-15-17)21-10-7-18-6-3-13-27-18/h3,6,13,16-17H,2,4-5,7-12,14-15H2,1H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 2.87, 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-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 110056772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).