2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid

C13H18N2O2S — CID 79689749

IUPAC2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCN2CC3(CCCC3)C2)n1
InChIInChI=1S/C13H18N2O2S/c16-12(17)10-7-18-11(14-10)3-6-15-8-13(9-15)4-1-2-5-13/h7H,1-6,8-9H2,(H,16,17)
InChIKeyWSAHUUWHCAOVMH-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.26
Rot. Bonds4

About 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 79689749) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID79689749
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCN2CC3(CCCC3)C2)n1
InChIInChI=1S/C13H18N2O2S/c16-12(17)10-7-18-11(14-10)3-6-15-8-13(9-15)4-1-2-5-13/h7H,1-6,8-9H2,(H,16,17)
InChIKeyWSAHUUWHCAOVMH-UHFFFAOYSA-N
XLogP2.26
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372883
2-[2-(3-tert-butylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688496
2-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372505
2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372831
2-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 141208836
[2-(aminomethyl)-1,3-thiazol-4-yl]-(8-azaspiro[4.5]decan-8-yl)methanone
CID 66379254
2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380568
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 115560786
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374918
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 79689749) is 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCN2CC3(CCCC3)C2)n1.
What is the InChIKey of 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WSAHUUWHCAOVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-12(17)10-7-18-11(14-10)3-6-15-8-13(9-15)4-1-2-5-13/h7H,1-6,8-9H2,(H,16,17).
What are the key properties of 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-azaspiro[3.4]octan-2-yl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79689749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).