4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid

C13H18N2O4S — CID 3239539

IUPAC4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)N1CCC(c2nc(C)sc2C(=O)O)CC1
InChIInChI=1S/C13H18N2O4S/c1-3-19-13(18)15-6-4-9(5-7-15)10-11(12(16)17)20-8(2)14-10/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeySUHFSBJVCXXKQE-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.49
Rot. Bonds3

About 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid

4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 3239539) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID3239539
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)N1CCC(c2nc(C)sc2C(=O)O)CC1
InChIInChI=1S/C13H18N2O4S/c1-3-19-13(18)15-6-4-9(5-7-15)10-11(12(16)17)20-8(2)14-10/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeySUHFSBJVCXXKQE-UHFFFAOYSA-N
XLogP2.49
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid (CID 3239539) is 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid is CCOC(=O)N1CCC(c2nc(C)sc2C(=O)O)CC1.
What is the InChIKey of 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SUHFSBJVCXXKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-19-13(18)15-6-4-9(5-7-15)10-11(12(16)17)20-8(2)14-10/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid?
4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxycarbonylpiperidin-4-yl)-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 3239539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).