ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate

C13H16N2O3S — CID 114412289

IUPACethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC=C(C)CC2)cs1
InChIInChI=1S/C13H16N2O3S/c1-3-18-13(17)11-14-10(8-19-11)12(16)15-6-4-9(2)5-7-15/h4,8H,3,5-7H2,1-2H3
InChIKeyLDQGVQIOASWOGK-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.11
Rot. Bonds3

About ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate

ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate (PubChem CID 114412289) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
PubChem CID114412289
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC=C(C)CC2)cs1
InChIInChI=1S/C13H16N2O3S/c1-3-18-13(17)11-14-10(8-19-11)12(16)15-6-4-9(2)5-7-15/h4,8H,3,5-7H2,1-2H3
InChIKeyLDQGVQIOASWOGK-UHFFFAOYSA-N
XLogP2.11
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114409397
ethyl 4-(3,3-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698059
ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698125
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217
ethyl 4-(3-methoxy-3-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 107394173
ethyl 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698086
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697785
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697871
ethyl 4-[3-(hydroxymethyl)morpholine-4-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698306
ethyl 4-(cyclopent-3-en-1-ylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116698257
ethyl 4-(2-piperazin-1-ylethylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 116697783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate (CID 114412289) is ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CC=C(C)CC2)cs1.
What is the InChIKey of ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate?
The InChIKey is LDQGVQIOASWOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-18-13(17)11-14-10(8-19-11)12(16)15-6-4-9(2)5-7-15/h4,8H,3,5-7H2,1-2H3.
What are the key properties of ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate?
ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 114412289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).