4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate

C13H21N3O2S — CID 39160854

IUPAC4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(CN(C)C2CC[NH+](C)CC2)sc1C(=O)[O-]
InChIInChI=1S/C13H21N3O2S/c1-9-12(13(17)18)19-11(14-9)8-16(3)10-4-6-15(2)7-5-10/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyLKORBNJKXTYIGZ-UHFFFAOYSA-N
MW283.40 g/mol
LogP-1.08
Rot. Bonds4

About 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate

4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 39160854) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate
PubChem CID39160854
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(CN(C)C2CC[NH+](C)CC2)sc1C(=O)[O-]
InChIInChI=1S/C13H21N3O2S/c1-9-12(13(17)18)19-11(14-9)8-16(3)10-4-6-15(2)7-5-10/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyLKORBNJKXTYIGZ-UHFFFAOYSA-N
XLogP-1.08
TPSA60.70 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 ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate (CID 39160854) is 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate is Cc1nc(CN(C)C2CC[NH+](C)CC2)sc1C(=O)[O-].
What is the InChIKey of 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is LKORBNJKXTYIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9-12(13(17)18)19-11(14-9)8-16(3)10-4-6-15(2)7-5-10/h10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate?
4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 283.40 g/mol, XLogP of -1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39160854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).