2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid

C12H19N3O2S — CID 80571368

IUPAC2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(CNc1ncc(C(=O)O)s1)CN1CCCC1
InChIInChI=1S/C12H19N3O2S/c1-9(8-15-4-2-3-5-15)6-13-12-14-7-10(18-12)11(16)17/h7,9H,2-6,8H2,1H3,(H,13,14)(H,16,17)
InChIKeyUJRNJSMSWUTKAE-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.99
Rot. Bonds6

About 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid

2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571368) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571368
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(CNc1ncc(C(=O)O)s1)CN1CCCC1
InChIInChI=1S/C12H19N3O2S/c1-9(8-15-4-2-3-5-15)6-13-12-14-7-10(18-12)11(16)17/h7,9H,2-6,8H2,1H3,(H,13,14)(H,16,17)
InChIKeyUJRNJSMSWUTKAE-UHFFFAOYSA-N
XLogP1.99
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-piperidin-1-ylpropan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80571509
2-(2,2-difluoroethylamino)-1,3-thiazole-5-carboxylic acid
CID 115409393
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107553892
4,5-dimethyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3-thiazol-2-amine
CID 65169907
3-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,2,4-thiadiazol-5-amine
CID 65268166
ethyl 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-4-carboxylate
CID 80568601
2-[[2-(methylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylic acid
CID 80571798
N-(2-methyl-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 47283339
2-(2-aminoethylamino)-1,3-thiazole-5-carboxylic acid
CID 130569064
ethyl 2-[2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80574664
methyl 4-[(2-methyl-3-piperidin-1-ylpropyl)amino]pyrimidine-2-carboxylate
CID 66286242
2-(1-cyclohexylethylamino)-1,3-thiazole-5-carboxylic acid
CID 80571367

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid (CID 80571368) is 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid is CC(CNc1ncc(C(=O)O)s1)CN1CCCC1.
What is the InChIKey of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is UJRNJSMSWUTKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(8-15-4-2-3-5-15)6-13-12-14-7-10(18-12)11(16)17/h7,9H,2-6,8H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid?
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).