2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

C15H22N2O4S — CID 69475655

IUPAC2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)N2CCC(O)CC2)c(C(=O)O)s1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)14-16-10(12(22-14)13(20)21)8-11(19)17-6-4-9(18)5-7-17/h9,18H,4-8H2,1-3H3,(H,20,21)
InChIKeyIVRBFWZVSYLZKC-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.66
Rot. Bonds3

About 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69475655) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69475655
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)N2CCC(O)CC2)c(C(=O)O)s1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)14-16-10(12(22-14)13(20)21)8-11(19)17-6-4-9(18)5-7-17/h9,18H,4-8H2,1-3H3,(H,20,21)
InChIKeyIVRBFWZVSYLZKC-UHFFFAOYSA-N
XLogP1.66
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 69475655) is 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CC(=O)N2CCC(O)CC2)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IVRBFWZVSYLZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)14-16-10(12(22-14)13(20)21)8-11(19)17-6-4-9(18)5-7-17/h9,18H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69475655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).