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

C12H19N3O2S — CID 113307331

IUPAC2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N2CC(C)C(N(C)C)C2)nc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-7-5-15(6-9(7)14(3)4)12-13-10(11(16)17)8(2)18-12/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyXRFAWDOBGJUTAM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.54
Rot. Bonds3

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

2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 113307331) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID113307331
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N2CC(C)C(N(C)C)C2)nc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-7-5-15(6-9(7)14(3)4)12-13-10(11(16)17)8(2)18-12/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyXRFAWDOBGJUTAM-UHFFFAOYSA-N
XLogP1.54
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4,6-dimethylpyridine-3-carboxylic acid
CID 81464871
[4-chloro-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1,3-thiazol-5-yl]methanol
CID 81474876
5-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 115424754
1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474880
2-(2-cyanomorpholin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424826
2-[(2R,5S)-2-ethyl-5-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167797542
1-[5-[(tert-butylamino)methyl]-4-methyl-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464653
1-[5-(ethylaminomethyl)-4-propyl-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464775
2-(4-methoxy-3,3-dimethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 138002978
1-(4-acetyl-5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid
CID 122048357
5-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 115423373
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 81469907

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 113307331) is 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(N2CC(C)C(N(C)C)C2)nc1C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is XRFAWDOBGJUTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7-5-15(6-9(7)14(3)4)12-13-10(11(16)17)8(2)18-12/h7,9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113307331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).