ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate

C21H22N4O5S — CID 43953532

IUPACethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)C1
InChIInChI=1S/C21H22N4O5S/c1-3-30-20(27)15-7-5-9-23(11-15)19(26)18-13(2)24-12-17(22-21(24)31-18)14-6-4-8-16(10-14)25(28)29/h4,6,8,10,12,15H,3,5,7,9,11H2,1-2H3
InChIKeyPRLSKQPHGIYKQR-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.69
Rot. Bonds5

About ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate (PubChem CID 43953532) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
PubChem CID43953532
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Nameethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)C1
InChIInChI=1S/C21H22N4O5S/c1-3-30-20(27)15-7-5-9-23(11-15)19(26)18-13(2)24-12-17(22-21(24)31-18)14-6-4-8-16(10-14)25(28)29/h4,6,8,10,12,15H,3,5,7,9,11H2,1-2H3
InChIKeyPRLSKQPHGIYKQR-UHFFFAOYSA-N
XLogP3.69
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
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-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 26240251
N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348992
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone
CID 27461359
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
ethyl 1-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylate
CID 42922757
ethyl 1-[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 5124414
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
N-(3-acetamidophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 27461405
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 24593683

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate (CID 43953532) is ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)C1.
What is the InChIKey of ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is PRLSKQPHGIYKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-3-30-20(27)15-7-5-9-23(11-15)19(26)18-13(2)24-12-17(22-21(24)31-18)14-6-4-8-16(10-14)25(28)29/h4,6,8,10,12,15H,3,5,7,9,11H2,1-2H3.
What are the key properties of ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 43953532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).