ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate

C15H29N5O4S2 — CID 111804766

IUPACethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCS(=O)(=O)N2CCSCC2)CC1
InChIInChI=1S/C15H29N5O4S2/c1-2-24-15(21)19-6-3-13(4-7-19)18-14(16)17-5-12-26(22,23)20-8-10-25-11-9-20/h13H,2-12H2,1H3,(H3,16,17,18)
InChIKeyPPDWFMKLQRXYCE-UHFFFAOYSA-N
MW407.56 g/mol
LogP-0.11
Rot. Bonds6

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

ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111804766) has the molecular formula C15H29N5O4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111804766
Molecular FormulaC15H29N5O4S2
Molecular Weight407.56 g/mol
Exact Mass407.17
IUPAC Nameethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCS(=O)(=O)N2CCSCC2)CC1
InChIInChI=1S/C15H29N5O4S2/c1-2-24-15(21)19-6-3-13(4-7-19)18-14(16)17-5-12-26(22,23)20-8-10-25-11-9-20/h13H,2-12H2,1H3,(H3,16,17,18)
InChIKeyPPDWFMKLQRXYCE-UHFFFAOYSA-N
XLogP-0.11
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-cyclopentyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 119146990
1-cyclohexyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111804808
1-cyclohexyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111804807
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190
ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111062597
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111804766) is ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCS(=O)(=O)N2CCSCC2)CC1.
What is the InChIKey of ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is PPDWFMKLQRXYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O4S2/c1-2-24-15(21)19-6-3-13(4-7-19)18-14(16)17-5-12-26(22,23)20-8-10-25-11-9-20/h13H,2-12H2,1H3,(H3,16,17,18).
What are the key properties of ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 407.56 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111804766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).