2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

C13H19N3O2S — CID 80569926

IUPAC2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC2CCN3CCCCC23)sc1C(=O)O
InChIInChI=1S/C13H19N3O2S/c1-8-11(12(17)18)19-13(14-8)15-9-5-7-16-6-3-2-4-10(9)16/h9-10H,2-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyGUKZZDULPKGGLM-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.19
Rot. Bonds3

About 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80569926) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80569926
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC2CCN3CCCCC23)sc1C(=O)O
InChIInChI=1S/C13H19N3O2S/c1-8-11(12(17)18)19-13(14-8)15-9-5-7-16-6-3-2-4-10(9)16/h9-10H,2-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyGUKZZDULPKGGLM-UHFFFAOYSA-N
XLogP2.19
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 80569907
2-[(2,3-dimethylcyclopentyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570620
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569901
4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80732447
ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-1,3-thiazole-4-carboxylate
CID 80568379
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793752
5-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-thiadiazole-3,5-diamine
CID 66279217
4-methyl-2-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 80570685
N-(3,6-dimethylpyrazin-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 65418838
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-chloro-1,3-thiazol-2-amine
CID 83152062
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
4-methyl-2-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 80570173

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80569926) is 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NC2CCN3CCCCC23)sc1C(=O)O.
What is the InChIKey of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GUKZZDULPKGGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8-11(12(17)18)19-13(14-8)15-9-5-7-16-6-3-2-4-10(9)16/h9-10H,2-7H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80569926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).