2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid

C10H16N2O2S — CID 107886516

IUPAC2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H16N2O2S/c1-3-4-7(2)11-5-9-12-8(6-15-9)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyIUAMQCCEFUQVOB-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.12
Rot. Bonds6

About 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 107886516) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID107886516
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H16N2O2S/c1-3-4-7(2)11-5-9-12-8(6-15-9)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyIUAMQCCEFUQVOB-UHFFFAOYSA-N
XLogP2.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379968
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115965885
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568901
2-[(2-methoxypropylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 102699579

Frequently Asked Questions

What is the IUPAC name of 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 107886516) is 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid is CCCC(C)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IUAMQCCEFUQVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-3-4-7(2)11-5-9-12-8(6-15-9)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107886516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).