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

C19H22N4O5S — CID 26240251

IUPACethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C1
InChIInChI=1S/C19H22N4O5S/c1-2-28-18(25)14-6-4-8-22(10-14)11-17(24)21-19-20-16(12-29-19)13-5-3-7-15(9-13)23(26)27/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,20,21,24)/t14-/m1/s1
InChIKeyXNMFRESAWUHPMA-CQSZACIVSA-N
MW418.48 g/mol
LogP2.93
Rot. Bonds7

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

ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 26240251) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID26240251
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Nameethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C1
InChIInChI=1S/C19H22N4O5S/c1-2-28-18(25)14-6-4-8-22(10-14)11-17(24)21-19-20-16(12-29-19)13-5-3-7-15(9-13)23(26)27/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,20,21,24)/t14-/m1/s1
InChIKeyXNMFRESAWUHPMA-CQSZACIVSA-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'}

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

ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 24593683
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 24594668
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
ethyl (3S)-1-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532970
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
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]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680355
ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
CID 43953532
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(3-methylpiperidin-1-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 46807539

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate (CID 26240251) is ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is XNMFRESAWUHPMA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-2-28-18(25)14-6-4-8-22(10-14)11-17(24)21-19-20-16(12-29-19)13-5-3-7-15(9-13)23(26)27/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,20,21,24)/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-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 (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 26240251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).