methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate

C20H36N4O2S — CID 111255239

IUPACmethyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H36N4O2S/c1-3-21-19(23-10-6-17(7-11-23)18(25)26-2)22-16-20(8-4-5-9-20)24-12-14-27-15-13-24/h17H,3-16H2,1-2H3,(H,21,22)
InChIKeyRFRANKTZDYYRFS-UHFFFAOYSA-N
MW396.60 g/mol
LogP2.20
Rot. Bonds5

About methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111255239) has the molecular formula C20H36N4O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111255239
Molecular FormulaC20H36N4O2S
Molecular Weight396.60 g/mol
Exact Mass396.26
IUPAC Namemethyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H36N4O2S/c1-3-21-19(23-10-6-17(7-11-23)18(25)26-2)22-16-20(8-4-5-9-20)24-12-14-27-15-13-24/h17H,3-16H2,1-2H3,(H,21,22)
InChIKeyRFRANKTZDYYRFS-UHFFFAOYSA-N
XLogP2.20
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 52.20
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-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254969
methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254968
methyl 1-[N-ethyl-N'-[(1-methylcyclopropyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 119161269
ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156146
N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927221
N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
CID 111208070
methyl 1-[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253265
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254473
methyl 1-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255337
1-ethyl-3-(2-methoxyethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111825960

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111255239) is methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC1(N2CCSCC2)CCCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is RFRANKTZDYYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S/c1-3-21-19(23-10-6-17(7-11-23)18(25)26-2)22-16-20(8-4-5-9-20)24-12-14-27-15-13-24/h17H,3-16H2,1-2H3,(H,21,22).
What are the key properties of methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 396.60 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111255239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).