ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate

C16H26N2O3S — CID 126797094

IUPACethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN2CCC(C(C)(C)C)C(O)C2)n1
InChIInChI=1S/C16H26N2O3S/c1-5-21-15(20)12-10-22-14(17-12)9-18-7-6-11(13(19)8-18)16(2,3)4/h10-11,13,19H,5-9H2,1-4H3
InChIKeyVSUUKPFNWGUAJD-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.55
Rot. Bonds4

About ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 126797094) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID126797094
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Nameethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN2CCC(C(C)(C)C)C(O)C2)n1
InChIInChI=1S/C16H26N2O3S/c1-5-21-15(20)12-10-22-14(17-12)9-18-7-6-11(13(19)8-18)16(2,3)4/h10-11,13,19H,5-9H2,1-4H3
InChIKeyVSUUKPFNWGUAJD-UHFFFAOYSA-N
XLogP2.55
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 84756543
ethyl 2-[[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 155950634
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-1,3-thiazole-4-carboxylate
CID 154369201
ethyl 2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazole-4-carboxylate
CID 10594849
ethyl 2-(methylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422507
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylate
CID 80569291
2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 79688727
ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
CID 112732132
ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7271046
ethyl 2-[(4-methyl-2-oxo-1-pyridinyl)methyl]-1,3-thiazole-4-carboxylate
CID 75366606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate (CID 126797094) is ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN2CCC(C(C)(C)C)C(O)C2)n1.
What is the InChIKey of ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VSUUKPFNWGUAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-5-21-15(20)12-10-22-14(17-12)9-18-7-6-11(13(19)8-18)16(2,3)4/h10-11,13,19H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 326.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126797094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).