[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

C17H21N3O6S — CID 24979358

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESCC1CCCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H21N3O6S/c1-11-3-2-6-19(8-11)15(21)9-26-16(22)10-27-14-5-4-12(17(18)23)7-13(14)20(24)25/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,18,23)
InChIKeyYHTAKRSOQOWQSV-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.59
Rot. Bonds7

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (PubChem CID 24979358) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
PubChem CID24979358
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
SMILESCC1CCCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H21N3O6S/c1-11-3-2-6-19(8-11)15(21)9-26-16(22)10-27-14-5-4-12(17(18)23)7-13(14)20(24)25/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,18,23)
InChIKeyYHTAKRSOQOWQSV-UHFFFAOYSA-N
XLogP1.59
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.59
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-(3-methylpiperidin-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
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
1-{4-[(2-Fluorobenzyl)thio]-3-nitrobenzoyl}-4-methylpiperidine
CID 4050233
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-(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

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate (CID 24979358) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is CC1CCCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is YHTAKRSOQOWQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-11-3-2-6-19(8-11)15(21)9-26-16(22)10-27-14-5-4-12(17(18)23)7-13(14)20(24)25/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,18,23).
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 395.44 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24979358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).