ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate

C21H23N3O7S2 — CID 35990037

IUPACethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)CC1
InChIInChI=1S/C21H23N3O7S2/c1-3-30-19(26)14-6-8-23(9-7-14)18(25)11-31-20(27)16-10-15(24(28)29)4-5-17(16)33-21-22-13(2)12-32-21/h4-5,10,12,14H,3,6-9,11H2,1-2H3
InChIKeyZCQFWDRPTBVUNM-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.47
Rot. Bonds8

About ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 35990037) has the molecular formula C21H23N3O7S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID35990037
Molecular FormulaC21H23N3O7S2
Molecular Weight493.56 g/mol
Exact Mass493.10
IUPAC Nameethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)CC1
InChIInChI=1S/C21H23N3O7S2/c1-3-30-19(26)14-6-8-23(9-7-14)18(25)11-31-20(27)16-10-15(24(28)29)4-5-17(16)33-21-22-13(2)12-32-21/h4-5,10,12,14H,3,6-9,11H2,1-2H3
InChIKeyZCQFWDRPTBVUNM-UHFFFAOYSA-N
XLogP3.47
TPSA128.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 35974123
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42970300
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2078734
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636736
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 4023864
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 16961974
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42307025
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637548
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636732
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2640171

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate (CID 35990037) is ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)CC1.
What is the InChIKey of ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is ZCQFWDRPTBVUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S2/c1-3-30-19(26)14-6-8-23(9-7-14)18(25)11-31-20(27)16-10-15(24(28)29)4-5-17(16)33-21-22-13(2)12-32-21/h4-5,10,12,14H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 35990037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).