ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate

C12H15ClN2O3S — CID 53273642

IUPACethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C12H15ClN2O3S/c1-2-18-11(17)8-4-3-5-15(6-8)12-14-10(13)9(7-16)19-12/h7-8H,2-6H2,1H3
InChIKeyOJMCVFPZCREDRM-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.39
Rot. Bonds4

About ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate

ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate (PubChem CID 53273642) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
PubChem CID53273642
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Nameethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C12H15ClN2O3S/c1-2-18-11(17)8-4-3-5-15(6-8)12-14-10(13)9(7-16)19-12/h7-8H,2-6H2,1H3
InChIKeyOJMCVFPZCREDRM-UHFFFAOYSA-N
XLogP2.39
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 65168577
ethyl 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylate
CID 65208891
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 110277637
ethyl 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylate
CID 65275419
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
4-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688176
ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate
CID 133494741
2-(3-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
CID 55112644
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 51904879
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate (CID 53273642) is ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(Cl)c(C=O)s2)C1.
What is the InChIKey of ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate?
The InChIKey is OJMCVFPZCREDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-2-18-11(17)8-4-3-5-15(6-8)12-14-10(13)9(7-16)19-12/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate?
ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate has a molecular weight of 302.78 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 53273642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).