ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate

C20H26N2O4S — CID 39981170

IUPACethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2csc(-c3cccc(OC)c3OC)n2)C1
InChIInChI=1S/C20H26N2O4S/c1-4-26-20(23)14-7-6-10-22(11-14)12-15-13-27-19(21-15)16-8-5-9-17(24-2)18(16)25-3/h5,8-9,13-14H,4,6-7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyMUWDDKCBOHMXFS-AWEZNQCLSA-N
MW390.51 g/mol
LogP3.60
Rot. Bonds7

About ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate (PubChem CID 39981170) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
PubChem CID39981170
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Nameethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2csc(-c3cccc(OC)c3OC)n2)C1
InChIInChI=1S/C20H26N2O4S/c1-4-26-20(23)14-7-6-10-22(11-14)12-15-13-27-19(21-15)16-8-5-9-17(24-2)18(16)25-3/h5,8-9,13-14H,4,6-7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyMUWDDKCBOHMXFS-AWEZNQCLSA-N
XLogP3.60
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylpiperidin-3-amine
CID 119918228
ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 8772859
ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate
CID 81339531
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
CID 78787377
ethyl 1-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]piperidine-3-carboxylate;hydrochloride
CID 18771747
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 100886276
2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 112801377
(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543713
ethyl 4-[2-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 36759632

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate (CID 39981170) is ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2csc(-c3cccc(OC)c3OC)n2)C1.
What is the InChIKey of ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate?
The InChIKey is MUWDDKCBOHMXFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-26-20(23)14-7-6-10-22(11-14)12-15-13-27-19(21-15)16-8-5-9-17(24-2)18(16)25-3/h5,8-9,13-14H,4,6-7,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 39981170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).