ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate

C14H21N3O3S — CID 116697785

IUPACethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CCCC(CNC)C2)cs1
InChIInChI=1S/C14H21N3O3S/c1-3-20-14(19)12-16-11(9-21-12)13(18)17-6-4-5-10(8-17)7-15-2/h9-10,15H,3-8H2,1-2H3
InChIKeyRNMYXLVQRDGMPD-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.39
Rot. Bonds5

About ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate

ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 116697785) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID116697785
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nameethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CCCC(CNC)C2)cs1
InChIInChI=1S/C14H21N3O3S/c1-3-20-14(19)12-16-11(9-21-12)13(18)17-6-4-5-10(8-17)7-15-2/h9-10,15H,3-8H2,1-2H3
InChIKeyRNMYXLVQRDGMPD-UHFFFAOYSA-N
XLogP1.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119397327
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394984
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
ethyl 4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116698217
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697871
ethyl 4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698125
ethyl 4-(3,3-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116698059
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398069
[3-(methylaminomethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119397277
ethyl 4-(3-methoxy-3-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 107394173
ethyl 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 114412289

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 116697785) is ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CCCC(CNC)C2)cs1.
What is the InChIKey of ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is RNMYXLVQRDGMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-20-14(19)12-16-11(9-21-12)13(18)17-6-4-5-10(8-17)7-15-2/h9-10,15H,3-8H2,1-2H3.
What are the key properties of ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methylaminomethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 116697785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).