methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate

C15H20N2O3S — CID 114626637

IUPACmethyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSC1CCNCC1
InChIInChI=1S/C15H20N2O3S/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-21-11-6-8-16-9-7-11/h2-5,11,16H,6-10H2,1H3,(H,17,18)
InChIKeyBEIHCHGPCAKREP-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.90
Rot. Bonds5

About methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate

methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate (PubChem CID 114626637) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate
PubChem CID114626637
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namemethyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSC1CCNCC1
InChIInChI=1S/C15H20N2O3S/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-21-11-6-8-16-9-7-11/h2-5,11,16H,6-10H2,1H3,(H,17,18)
InChIKeyBEIHCHGPCAKREP-UHFFFAOYSA-N
XLogP1.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzamide
CID 114626484
N-[2-(methoxymethyl)phenyl]-2-piperidin-4-ylsulfanylacetamide
CID 114626715
N-(3-chloro-2-fluorophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626532
N-[3-(methoxymethyl)phenyl]-2-piperidin-4-ylsulfanylacetamide
CID 114626703
methyl 2-[(2-morpholin-2-ylacetyl)amino]benzoate
CID 66433003
N-(2-ethyl-6-methylphenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626374
methyl 2-[[2-(cyclopropylcarbamoylamino)acetyl]amino]benzoate
CID 112999833
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43431236
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942633
2-piperidin-4-ylsulfanyl-N-pyridazin-3-ylacetamide
CID 114628128
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate (CID 114626637) is methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)CSC1CCNCC1.
What is the InChIKey of methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate?
The InChIKey is BEIHCHGPCAKREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-21-11-6-8-16-9-7-11/h2-5,11,16H,6-10H2,1H3,(H,17,18).
What are the key properties of methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate?
methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate has a molecular weight of 308.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 114626637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).