ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H37IN6O2S — CID 111155041

IUPACethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCc2nnc(SC)n2CC(C)C)CC1.I
InChIInChI=1S/C20H36N6O2S.HI/c1-6-28-18(27)16-9-12-25(13-10-16)19(21-4)22-11-7-8-17-23-24-20(29-5)26(17)14-15(2)3;/h15-16H,6-14H2,1-5H3,(H,21,22);1H
InChIKeyHJALYTLLQVBDMR-UHFFFAOYSA-N
MW552.53 g/mol
LogP3.06
Rot. Bonds9

About ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155041) has the molecular formula C20H37IN6O2S and a molecular weight of 552.53 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155041
Molecular FormulaC20H37IN6O2S
Molecular Weight552.53 g/mol
Exact Mass552.17
IUPAC Nameethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCc2nnc(SC)n2CC(C)C)CC1.I
InChIInChI=1S/C20H36N6O2S.HI/c1-6-28-18(27)16-9-12-25(13-10-16)19(21-4)22-11-7-8-17-23-24-20(29-5)26(17)14-15(2)3;/h15-16H,6-14H2,1-5H3,(H,21,22);1H
InChIKeyHJALYTLLQVBDMR-UHFFFAOYSA-N
XLogP3.06
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-ethyl-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157476
N'-methyl-3-(2-methylpropyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734760
4-(2-hydroxyphenyl)-N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]piperazine-1-carboximidamide;hydroiodide
CID 111184407
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
ethyl 1-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156840
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445
ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156289
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
1-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119733156
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111891388
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155041) is ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCCCc2nnc(SC)n2CC(C)C)CC1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is HJALYTLLQVBDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2S.HI/c1-6-28-18(27)16-9-12-25(13-10-16)19(21-4)22-11-7-8-17-23-24-20(29-5)26(17)14-15(2)3;/h15-16H,6-14H2,1-5H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 552.53 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).