[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

C18H23N3O6S — CID 24980144

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESCC1CCCC(C)N1C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O6S/c1-11-4-3-5-12(2)20(11)16(22)9-27-17(23)10-28-15-7-6-13(18(19)24)8-14(15)21(25)26/h6-8,11-12H,3-5,9-10H2,1-2H3,(H2,19,24)
InChIKeyGRUFCQFSDVUXCF-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.12
Rot. Bonds7

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (PubChem CID 24980144) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
PubChem CID24980144
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESCC1CCCC(C)N1C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O6S/c1-11-4-3-5-12(2)20(11)16(22)9-27-17(23)10-28-15-7-6-13(18(19)24)8-14(15)21(25)26/h6-8,11-12H,3-5,9-10H2,1-2H3,(H2,19,24)
InChIKeyGRUFCQFSDVUXCF-UHFFFAOYSA-N
XLogP2.12
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.12
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'}

Analyze [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24687908
[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-(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-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (CID 24980144) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is CC1CCCC(C)N1C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is GRUFCQFSDVUXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-11-4-3-5-12(2)20(11)16(22)9-27-17(23)10-28-15-7-6-13(18(19)24)8-14(15)21(25)26/h6-8,11-12H,3-5,9-10H2,1-2H3,(H2,19,24).
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 409.46 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24980144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).