4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid

C13H19N3O3S — CID 63630024

IUPAC4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N2CCCC(C)C2)sc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8-4-3-5-16(7-8)13(19)14-6-10-15-9(2)11(20-10)12(17)18/h8H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXHXKAABXIOBDKE-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.09
Rot. Bonds3

About 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63630024) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63630024
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)N2CCCC(C)C2)sc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8-4-3-5-16(7-8)13(19)14-6-10-15-9(2)11(20-10)12(17)18/h8H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXHXKAABXIOBDKE-UHFFFAOYSA-N
XLogP2.09
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629705
2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114411740
2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629859
2-[(cyclooctanecarbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65019067
4-methyl-2-[[(2-methylcyclohexyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629357
2-[[[2-(cyclopentylamino)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629010
4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 104901151
1-[4-methyl-2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82427688
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
N-[(5-chlorothiophen-2-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 75813166
2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628686
2-[[(1-cyclopropylpyrrole-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63630008

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid (CID 63630024) is 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)N2CCCC(C)C2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XHXKAABXIOBDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-4-3-5-16(7-8)13(19)14-6-10-15-9(2)11(20-10)12(17)18/h8H,3-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63630024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).