2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H21N3O2S — CID 55112846

IUPAC2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCC(N(C)c2nc(C)c(C(=O)O)s2)CC1
InChIInChI=1S/C13H21N3O2S/c1-4-16-7-5-10(6-8-16)15(3)13-14-9(2)11(19-13)12(17)18/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyLEMRDENNRHJQFR-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.07
Rot. Bonds4

About 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 55112846) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID55112846
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCC(N(C)c2nc(C)c(C(=O)O)s2)CC1
InChIInChI=1S/C13H21N3O2S/c1-4-16-7-5-10(6-8-16)15(3)13-14-9(2)11(19-13)12(17)18/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyLEMRDENNRHJQFR-UHFFFAOYSA-N
XLogP2.07
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 55112846) is 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is CCN1CCC(N(C)c2nc(C)c(C(=O)O)s2)CC1.
What is the InChIKey of 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LEMRDENNRHJQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-16-7-5-10(6-8-16)15(3)13-14-9(2)11(19-13)12(17)18/h10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-4-yl)-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 55112846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).