2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C13H20N2O3S — CID 66374838

IUPAC2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H20N2O3S/c1-2-3-4-5-6-11(16)14-8-7-12-15-10(9-19-12)13(17)18/h9H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyKMVJTQIABAPWSQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.47
Rot. Bonds9

About 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374838) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374838
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCCC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H20N2O3S/c1-2-3-4-5-6-11(16)14-8-7-12-15-10(9-19-12)13(17)18/h9H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyKMVJTQIABAPWSQ-UHFFFAOYSA-N
XLogP2.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373116
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 39071897
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82154993
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 122561182
N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 110317749
2-[2-[[2-(3-ethoxycyclobutyl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 103162025
2-[2-(propylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374878
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569

Frequently Asked Questions

What is the IUPAC name of 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374838) is 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CCCCCCC(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KMVJTQIABAPWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-3-4-5-6-11(16)14-8-7-12-15-10(9-19-12)13(17)18/h9H,2-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).