methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate

C15H19FN2O3S — CID 86841431

IUPACmethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H19FN2O3S/c1-21-15(20)18-8-6-12(7-9-18)17-14(19)10-22-13-4-2-11(16)3-5-13/h2-5,12H,6-10H2,1H3,(H,17,19)
InChIKeySJTYBPOUOFHFEJ-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate

methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate (PubChem CID 86841431) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
PubChem CID86841431
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H19FN2O3S/c1-21-15(20)18-8-6-12(7-9-18)17-14(19)10-22-13-4-2-11(16)3-5-13/h2-5,12H,6-10H2,1H3,(H,17,19)
InChIKeySJTYBPOUOFHFEJ-UHFFFAOYSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
2-(4-fluorophenyl)sulfanyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 6928663
2-(4-fluorophenyl)sulfanyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 55745273
methyl 4-[[2-(2-fluorophenyl)acetyl]amino]piperidine-1-carboxylate
CID 110821770
2-(4-chlorophenyl)sulfanyl-N-(1-methylpiperidin-4-yl)acetamide
CID 53279584
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
N-(4-hydroxycyclohexyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 17472289
2-(4-aminophenyl)sulfanyl-N-cyclopentylacetamide
CID 19317767
N-cyclohexyl-2-(4-methylphenyl)sulfanylacetamide
CID 846420
ethyl 4-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327265
methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 101433552

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate (CID 86841431) is methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)CSc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate?
The InChIKey is SJTYBPOUOFHFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-21-15(20)18-8-6-12(7-9-18)17-14(19)10-22-13-4-2-11(16)3-5-13/h2-5,12H,6-10H2,1H3,(H,17,19).
What are the key properties of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate?
methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86841431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).