[1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate

C15H19ClN2O2S — CID 58974007

IUPAC[1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate
SMILESCS/C(=N\c1ccc(Cl)cc1)N1CCC(OC(C)=O)CC1
InChIInChI=1S/C15H19ClN2O2S/c1-11(19)20-14-7-9-18(10-8-14)15(21-2)17-13-5-3-12(16)4-6-13/h3-6,14H,7-10H2,1-2H3/b17-15-
InChIKeyMIZAKQINOZDQBE-ICFOKQHNSA-N
MW326.85 g/mol
LogP3.72
Rot. Bonds2

About [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate

[1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate (PubChem CID 58974007) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate
PubChem CID58974007
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name[1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate
SMILESCS/C(=N\c1ccc(Cl)cc1)N1CCC(OC(C)=O)CC1
InChIInChI=1S/C15H19ClN2O2S/c1-11(19)20-14-7-9-18(10-8-14)15(21-2)17-13-5-3-12(16)4-6-13/h3-6,14H,7-10H2,1-2H3/b17-15-
InChIKeyMIZAKQINOZDQBE-ICFOKQHNSA-N
XLogP3.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate (CID 58974007) is [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate is CS/C(=N\c1ccc(Cl)cc1)N1CCC(OC(C)=O)CC1.
What is the InChIKey of [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate?
The InChIKey is MIZAKQINOZDQBE-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-11(19)20-14-7-9-18(10-8-14)15(21-2)17-13-5-3-12(16)4-6-13/h3-6,14H,7-10H2,1-2H3/b17-15-.
What are the key properties of [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate?
[1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate has a molecular weight of 326.85 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N-(4-chlorophenyl)-C-methylsulfanylcarbonimidoyl]piperidin-4-yl] acetate is sourced from PubChem (CID 58974007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).