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

C12H13N3O2S — CID 114702177

IUPAC4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCc1cnccc1CNc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-7-5-13-4-3-9(7)6-14-12-15-8(2)10(18-12)11(16)17/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHDNVSTOUXRXKEI-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.47
Rot. Bonds4

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

4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 114702177) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID114702177
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCc1cnccc1CNc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-7-5-13-4-3-9(7)6-14-12-15-8(2)10(18-12)11(16)17/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHDNVSTOUXRXKEI-UHFFFAOYSA-N
XLogP2.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-4-carboxylate
CID 114702175
2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82745641
3-[[(3-methyl-4-pyridinyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103267005
4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80570031
2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149231
3-[(3-methyl-4-pyridinyl)methylamino]pyrazine-2-carboxylic acid
CID 114701905
3-methyl-5-[(3-methyl-4-pyridinyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 114698528
2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149242
6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 114701205
4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
CID 4961858
2-[(4-bromothiophen-2-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570644
2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid
CID 114700702

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid (CID 114702177) is 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid is Cc1cnccc1CNc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HDNVSTOUXRXKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-5-13-4-3-9(7)6-14-12-15-8(2)10(18-12)11(16)17/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114702177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).