(2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

C16H19N3O6S — CID 24687908

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESNC(=O)c1ccc(SCC(=O)OCC(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O6S/c17-16(22)11-4-5-13(12(8-11)19(23)24)26-10-15(21)25-9-14(20)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9-10H2,(H2,17,22)
InChIKeyIZPYLVPZCSZJSF-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.34
Rot. Bonds7

About (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

(2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (PubChem CID 24687908) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
PubChem CID24687908
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESNC(=O)c1ccc(SCC(=O)OCC(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O6S/c17-16(22)11-4-5-13(12(8-11)19(23)24)26-10-15(21)25-9-14(20)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9-10H2,(H2,17,22)
InChIKeyIZPYLVPZCSZJSF-UHFFFAOYSA-N
XLogP1.34
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-{4-[(2,5-Difluorophenyl)methanesulfonyl]-3-nitrobenzoyl}morpholine
CID 3595025
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093
Ethyl [(4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-2-nitrophenyl)thio]acetate
CID 23857579
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24817909
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24979358
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24980144
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24983096
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 35969187
Morpholino[3-nitro-4-(phenylsulfanyl)phenyl]methanone
CID 1475013
4-[2-(Cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2555488
4-[(4-fluorophenyl)thio]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 4547204

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (CID 24687908) is (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is IZPYLVPZCSZJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c17-16(22)11-4-5-13(12(8-11)19(23)24)26-10-15(21)25-9-14(20)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,9-10H2,(H2,17,22).
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
(2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 381.41 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24687908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).