ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate

C19H22N4O5S — CID 24593683

IUPACethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIInChI=1S/C19H22N4O5S/c1-2-28-18(25)13-6-8-22(9-7-13)11-17(24)21-19-20-16(12-29-19)14-4-3-5-15(10-14)23(26)27/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,20,21,24)
InChIKeyPEVDYVWLYJVOQB-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.93
Rot. Bonds7

About ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 24593683) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID24593683
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Nameethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1
InChIInChI=1S/C19H22N4O5S/c1-2-28-18(25)13-6-8-22(9-7-13)11-17(24)21-19-20-16(12-29-19)14-4-3-5-15(10-14)23(26)27/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,20,21,24)
InChIKeyPEVDYVWLYJVOQB-UHFFFAOYSA-N
XLogP2.93
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 26240251
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 24594668
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739
ethyl 1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 41313078
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680355
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 24593908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate (CID 24593683) is ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1.
What is the InChIKey of ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is PEVDYVWLYJVOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-2-28-18(25)13-6-8-22(9-7-13)11-17(24)21-19-20-16(12-29-19)14-4-3-5-15(10-14)23(26)27/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,20,21,24).
What are the key properties of ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 24593683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).