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

C13H15N3O2S — CID 82745641

IUPAC2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1cccnc1CNc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H15N3O2S/c1-3-9-5-4-6-14-10(9)7-15-13-16-8(2)11(19-13)12(17)18/h4-6H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOPAUEDDSSCFETH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.72
Rot. Bonds5

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

2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82745641) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82745641
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1cccnc1CNc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H15N3O2S/c1-3-9-5-4-6-14-10(9)7-15-13-16-8(2)11(19-13)12(17)18/h4-6H,3,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOPAUEDDSSCFETH-UHFFFAOYSA-N
XLogP2.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 82745641) is 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1cccnc1CNc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is OPAUEDDSSCFETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-9-5-4-6-14-10(9)7-15-13-16-8(2)11(19-13)12(17)18/h4-6H,3,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82745641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).