3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid

C9H12N2O2S — CID 117215827

IUPAC3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(CNC2CCC2)ns1
InChIInChI=1S/C9H12N2O2S/c12-9(13)8-4-7(11-14-8)5-10-6-2-1-3-6/h4,6,10H,1-3,5H2,(H,12,13)
InChIKeyYDYYCUQNOVEHRF-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.48
Rot. Bonds4

About 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid

3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid (PubChem CID 117215827) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid
PubChem CID117215827
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(CNC2CCC2)ns1
InChIInChI=1S/C9H12N2O2S/c12-9(13)8-4-7(11-14-8)5-10-6-2-1-3-6/h4,6,10H,1-3,5H2,(H,12,13)
InChIKeyYDYYCUQNOVEHRF-UHFFFAOYSA-N
XLogP1.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1,2-thiazole-5-carboxylate;triethylazanium
CID 139604222
3-Methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine
CID 173358481
3-(Aminomethyl)-1,2-thiazole-5-carboxylic acid
CID 83480080
3-(Cyclopropylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215208
3-(Cyclobutylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215209
3-(Cyclopentylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215210
3-(Methylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215212
3-(Piperazine-1-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215217
3-(Ethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215245
3-(Propan-2-ylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215248
3-[(Cyclopropylamino)methyl]-1,2-thiazole-5-carboxylic acid
CID 117215826
3-[(Cyclopentylamino)methyl]-1,2-thiazole-5-carboxylic acid
CID 117215828

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid (CID 117215827) is 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid is O=C(O)c1cc(CNC2CCC2)ns1.
What is the InChIKey of 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid?
The InChIKey is YDYYCUQNOVEHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-9(13)8-4-7(11-14-8)5-10-6-2-1-3-6/h4,6,10H,1-3,5H2,(H,12,13).
What are the key properties of 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid?
3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclobutylamino)methyl]-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).