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

C13H22N2O2S — CID 114137702

IUPAC4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCCC(CCC)NCc1csc(C(=O)O)n1
InChIInChI=1S/C13H22N2O2S/c1-3-5-7-10(6-4-2)14-8-11-9-18-12(15-11)13(16)17/h9-10,14H,3-8H2,1-2H3,(H,16,17)
InChIKeyYWRZNUOBSRFORA-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.29
Rot. Bonds9

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

4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 114137702) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID114137702
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCCC(CCC)NCc1csc(C(=O)O)n1
InChIInChI=1S/C13H22N2O2S/c1-3-5-7-10(6-4-2)14-8-11-9-18-12(15-11)13(16)17/h9-10,14H,3-8H2,1-2H3,(H,16,17)
InChIKeyYWRZNUOBSRFORA-UHFFFAOYSA-N
XLogP3.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 114137702) is 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is CCCCC(CCC)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is YWRZNUOBSRFORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-5-7-10(6-4-2)14-8-11-9-18-12(15-11)13(16)17/h9-10,14H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 114137702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).