ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C16H27N5O2S2 — CID 111830691

IUPACethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCSc2nccs2)CC1
InChIInChI=1S/C16H27N5O2S2/c1-3-23-16(22)21-9-5-13(6-10-21)20-14(17-2)18-7-4-11-24-15-19-8-12-25-15/h8,12-13H,3-7,9-11H2,1-2H3,(H2,17,18,20)
InChIKeyXCALSIDVTBUWNA-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.41
Rot. Bonds7

About ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111830691) has the molecular formula C16H27N5O2S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111830691
Molecular FormulaC16H27N5O2S2
Molecular Weight385.56 g/mol
Exact Mass385.16
IUPAC Nameethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCSc2nccs2)CC1
InChIInChI=1S/C16H27N5O2S2/c1-3-23-16(22)21-9-5-13(6-10-21)20-14(17-2)18-7-4-11-24-15-19-8-12-25-15/h8,12-13H,3-7,9-11H2,1-2H3,(H2,17,18,20)
InChIKeyXCALSIDVTBUWNA-UHFFFAOYSA-N
XLogP2.41
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111827226
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111830421
ethyl 4-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327265
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327668
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327788
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111830691) is ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCCSc2nccs2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is XCALSIDVTBUWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S2/c1-3-23-16(22)21-9-5-13(6-10-21)20-14(17-2)18-7-4-11-24-15-19-8-12-25-15/h8,12-13H,3-7,9-11H2,1-2H3,(H2,17,18,20).
What are the key properties of ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 385.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111830691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).