ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate

C18H24N2O4S — CID 45251746

IUPACethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C18H24N2O4S/c1-3-24-16(21)11-19-18(23)20-10-4-5-14(12-20)17(22)13-6-8-15(25-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3,(H,19,23)
InChIKeyTYRHOAUVSFFERS-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.58
Rot. Bonds6

About ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate

ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate (PubChem CID 45251746) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate
PubChem CID45251746
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C18H24N2O4S/c1-3-24-16(21)11-19-18(23)20-10-4-5-14(12-20)17(22)13-6-8-15(25-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3,(H,19,23)
InChIKeyTYRHOAUVSFFERS-UHFFFAOYSA-N
XLogP2.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate (CID 45251746) is ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1.
What is the InChIKey of ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate?
The InChIKey is TYRHOAUVSFFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-3-24-16(21)11-19-18(23)20-10-4-5-14(12-20)17(22)13-6-8-15(25-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3,(H,19,23).
What are the key properties of ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate has a molecular weight of 364.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methylsulfanylbenzoyl)piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 45251746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).